Cheminformatic Tools and Databases for Pharmacology

session 36111 - Total of 12 hits - Display   hits per page:

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1 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTRADIOL (is an active metabolite) (has an active metabolite)

ESTRADIOL


ATC G03AB08
ATC H01CC53
ATC G03CA03
ATC G03CA53
ATC G03AA17
ATC G03AA14
ATC H01CC54

GENITO
ANTI-MENOPAUSAL AGENTS
ANTICHOLESTEREMIC AGENTS
ESTROGENS

TRANSDERMAL VAGINAL ORAL TOPICAL INJECTION

Cmax 639.7 PICOMOLAR

Tmax 1 HOUR

VD 78 LITER (65 KILOGRAM)

PPB 98.4 PERCENT

Cl 117 LITER / HOUR (65 KILOGRAM)

HT 1.7 HOUR

ESTROGEN RECEPTOR

PDB 1FDU (HUMAN 17-BETA-HYDROXYSTEROID-DEHYDROGENASE TYPE 1 MUTANT H221L COMPLEXED WITH ESTRADIOL AND NADP+)

LIGAND CODE = EST (link to the list of PDB complexes)

Download experimental 3D coordinates of EST with added hydrogens

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

ANSM (in French)

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2 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTRADIOL ACETATE (has an active metabolite)

ESTRADIOL ACETATE


ATC G03AB08
ATC H01CC53
ATC G03CA03
ATC G03CA53
ATC G03AA17
ATC G03AA14
ATC H01CC54

GENITO
ESTROGEN
RAPIDLY HYDROLYZED IN ESTRADIOL

VAGINAL ORAL ESTROGEN RECEPTOR

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

ANSM (in French)

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3 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTRADIOL CYPIONATE (has an active metabolite)

ESTRADIOL CYPIONATE


ATC G03AB08
ATC H01CC53
ATC G03CA03
ATC G03CA53
ATC G03AA17
ATC G03AA14
ATC H01CC54

GENITO
ESTROGEN
RAPIDLY HYDROLYZED IN ESTRADIOL

INJECTION INTRAMUSCULAR ESTROGEN RECEPTOR

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

ANSM (in French)

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4 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTRADIOL VALERATE (has an active metabolite)

ESTRADIOL VALERATE


ATC G03AB08
ATC H01CC53
ATC G03CA03
ATC G03CA53
ATC G03AA17
ATC G03AA14
ATC H01CC54

GENITO
ESTROGEN
RAPIDLY HYDROLYZED IN ESTRADIOL

INJECTION ORAL ESTROGEN RECEPTOR

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

ANSM (in French)

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ChEMBL
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5 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTRONE DISCONTINUED (is an active metabolite)

ESTRONENATURAL MOLECULE (link)


ATC G03CA07
ATC G03CC04

GENITO
ANTI-MENOPAUSAL AGENTS
ESTROGENS
OSTEOPOROSIS PROPHYLACTIC

INJECTION

Cmax 1.03 NANOMOLAR

Tmax 4 HOUR

SOLUBILITY SOLUBLE IN WATER

ESTROGEN RECEPTOR

PDB 3HM1 (CRYSTAL STRUCTURE OF HUMAN ESTROGEN RECEPTOR ALPHA LIGAND-BINDING DOMAIN IN COMPLEX WITH A GLUCOCORTICOID RECEPTOR INTERACTING PROTEIN 1 NR BOX II PEPTIDE AND ESTRONE ((8R,9S,13S,14S)-3-HYDROXY-13-METHYL-7,8,9,11,12,14,15,16-OCTAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-17-ONE))

LIGAND CODE = J3Z (link to the list of PDB complexes)

Download experimental 3D coordinates of J3Z with added hydrogens

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

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6 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
ESTROPIPATE (has an active metabolite)

ESTROPIPATE


ATC G03CA07
ATC G03CC04

GENITO
ESTROGENIC

ORAL VAGINAL

SOLUBILITY SOLUBLE IN WATER

ESTROGEN RECEPTOR

Estrogen receptor UNIPROT P03372 ESR1

more at DrugCentral

EMA

ANSM (in French)

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7 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
PRASTERONE (has an active metabolite)

PRASTERONE


ATC A14AA07
ATC G03XX01
ATC G03EA03

HORMONES
TREATMENT OF MODERATE TO SEVERE DYSPAREUNIA, A SYMPTOM OF VULVAR AND VAGINAL ATROPHY, DUE TO MENOPAUSE
STEROID
IS CONVERTED INTO ACTIVE ANDROGENS AND/OR ESTROGENS

VAGINAL

Cmax 15 NANOMOLAR

SOLUBILITY INSOLUBLE IN WATER

HYDROXYSTEROID DEHYDROGENASES
5ALPHA-REDUCTASES
AROMATASES

PDB 1Q22 (CRYSTAL STRUCTURE OF HUMAN CHOLESTEROL SULFOTRANSFERASE (SULT2B1B) IN THE PRESENCE OF DHEA AND PAP)

LIGAND CODE = AND (link to the list of PDB complexes)

Download experimental 3D coordinates of AND with added hydrogens

Unknown

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EMA

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8 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TESTOSTERONE (is an active metabolite)

TESTOSTERONENATURAL MOLECULE (link)


ATC G03BA03
ATC G03EA02

GENITO
ANDROGENS
TREATMENT OF HYPOGONADISM

TRANSDERMAL BUCCAL IMPLANTATION INJECTION NASAL

Cmax 31.4 NANOMOLAR

Tmax 8 HOUR

VD 65 LITER (65 KILOGRAM)

PPB 98 PERCENT

Cl 62.4 LITER / HOUR (65 KILOGRAM)

HT 192 HOUR

ANDROGEN RECEPTOR

PDB 1AFS (RECOMBINANT RAT LIVER 3-ALPHA-HYDROXYSTEROID DEHYDROGENASE (3-ALPHA-HSD) COMPLEXED WITH NADP AND TESTOSTERONE)

LIGAND CODE = TES (link to the list of PDB complexes)

Download experimental 3D coordinates of TES with added hydrogens

Androgen receptor UNIPROT P10275 AR

more at DrugCentral

EMA

ANSM (in French)

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9 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TESTOSTERONE CYPIONATE (has an active metabolite)

TESTOSTERONE CYPIONATE


ATC G03BA03
ATC G03EA02

HORMONES
ANDROGENIC
HYDROLYSED BY ESTERASES

INJECTION INTRAMUSCULAR

SOLUBILITY INSOLUBLE IN WATER

ANDROGEN RECEPTOR

Androgen receptor UNIPROT P10275 AR

more at DrugCentral

EMA

ANSM (in French)

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10 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TESTOSTERONE ENANTHATE (has an active metabolite)

TESTOSTERONE ENANTHATE


ATC G03BA03
ATC G03EA02

HORMONES
ANDROGENIC
HYDROLYSED BY ESTERASES

INJECTION SUBCUTANEOUS

SOLUBILITY INSOLUBLE IN WATER

ANDROGEN RECEPTOR

Androgen receptor UNIPROT P10275 AR

more at DrugCentral

EMA

ANSM (in French)

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11 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TESTOSTERONE PROPIONATE DISCONTINUED (has an active metabolite)

TESTOSTERONE PROPIONATE


ATC G03BA03
ATC G03EA02

GENITO
ANDROGENIC
RAPIDLY HYDROLYZED IN TESTOSTERONE

INJECTION ANDROGEN RECEPTOR

Androgen receptor UNIPROT P10275 AR

more at DrugCentral

EMA

ANSM (in French)

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12 INNClassRoute (list)PK parameters= Cmax; Tmax; F: bioavailability; t1/2: half-life; VD: volume of distribution; Cl: clearance; PPB: plasma protein binding;(EQN means that value was calculated using VD=(Cl*t1/2)/0.693)Primary Target and PDB code of Protein-Drug complexTargets from DrugCentral Links
TESTOSTERONE UNDECANOATE (has an active metabolite)

TESTOSTERONE UNDECANOATE


ATC G03BA03
ATC G03EA02

GENITO
ANDROGEN INDICATED FOR TESTOSTERONE REPLACEMENT THERAPY IN ADULT MALES
CLIVAGE BY TISSUE ESTERASES
RAPIDLY HYDROLYZED IN TESTOSTERONE

INTRAMUSCULAR ORAL

SOLUBILITY INSOLUBLE IN WATER

ANDROGEN RECEPTOR

Androgen receptor UNIPROT P10275 AR

more at DrugCentral

EMA

ANSM (in French)

Inxight Drugs
Dailymed
Drugs.com

SIDER side effects

Chemical Probes Portal

ChEMBL
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DrugBank



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