Cheminformatic Tools and Databases for Pharmacology

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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
LENIOLISIB

LENIOLISIB

ANTINEOPLASTIC
KINASE INHIBITOR INDICATED FOR THE TREATMENT OF ACTIVATED PHOSPHOINOSITIDE 3-KINASE DELTA (PI3K DELTA) SYNDROME (APDS)

ORAL

Tmax 1 HOUR

VD 28.5 LITER

PPB 94.5 PERCENT

HT 10 HOUR

SOLUBILITY DECREASING SOLUBILITY OBSERVED WITH INCREASING PH

PHOSPHOINOSITIDE 3-KINASE DELTA (PI3K DELTA)

PDB 5O83 (DISCOVERY OF CDZ173 (LENIOLISIB), REPRESENTING A STRUCTURALLY NOVEL CLASS OF PI3K DELTA-SELECTIVE INHIBITORS)

LIGAND CODE = 9NQ (link to the list of PDB complexes)

Download experimental 3D coordinates of 9NQ with added hydrogens

Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform PK3CD O00329EMA

ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
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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
SORAVTANSINE

SORAVTANSINE
MIRVETUXIMAB SORAVTANSINE-GYNX
NATURAL MOLECULE (link)

ANTINEOPLASTIC
FOLATE RECEPTOR ALPHA (FRALPHA)-DIRECTED ANTIBODY
MICROTUBULE INHIBITOR CONJUGATE
ANTIBODY-DRUG CONJUGATE (ADC)
DM4 IS A MAYTANSINE DERIVATIVE
DM4 DISRUPTS THE MICROTUBULE NETWORK WITHIN THE CELL, RESULTING IN CELL CYCLE ARREST AND APOPTOTIC CELL DEATH
TREATMENT OF ADULT PATIENTS WITH FR ALPHA POSITIVE, PLATINUM-RESISTANT EPITHELIAL OVARIAN, FALLOPIAN TUBE, OR PRIMARY PERITONEAL CANCER

INJECTION

Cmax 5.2 NANOMOLAR

PPB 99 PERCENT

Cl 13.8 LITER / HOUR

HT 67.2 HOUR

TUBULIN

TUBULIN TBB1_HUMAN INHIBITOR P04350EMA

ANSM (in French)

Inxight Drugs
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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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