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
MMAE

MMAE
BRENTUXIMAB VEDOTIN
POLATUZUMAB VEDOTIN-PIIQ
ENFORTUMAB VEDOTIN-EJFV


ATC L01XC12

ANTINEOPLASTIC
TREATMENT OF PATIENTS WITH HODGKIN LYMPHOMA, SYSTEMIC ANAPLASTIC LARGE CELL LYMPHOMA (SALCL), PRIMARY CUTANEOUS ANAPLASTIC LARGE CELL LYMPHOMA (PCALCL) OR CD30EXPRESSING MYCOSIS FUNGOIDES (MF)
CD30-DIRECTED ANTIBODY-DRUG CONJUGATE (ADC)
LEAD TO THE RELEASE OF THE MICROTUBULE DISRUPTING AGENT MMAE

INJECTION INTRAVENOUS

PPB 75 PERCENT

TUBULIN

PDB 5IYZ (TUBULIN-MMAE COMPLEX)

LIGAND CODE = 4Q5 (link to the list of PDB complexes)

Download experimental 3D coordinates of 4Q5 with added hydrogens

TUBULIN TBB1_HUMAN INHIBITOR P04350ANSM (in French)

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SIDER side effects

Chemical Probes Portal

ChEMBL
BindingDB
DrugBank



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