UCSF

ZINC29465139

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 14th, 2009 35 Yes

Popular Name: N,N-dibutyl-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methyl-pyrazole-3-carboxamide N,N-dibutyl-1-[2-(3,4-dihydro-1H…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.96 15.84 -15.38 0 6 0 58 472.633 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 230 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 230 0.27 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 2010 0.23 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of BAD and translocation to mitochondria
BH3-only proteins associate with and inactivate anti-apoptotic BCL-2 members
The NLRP1 inflammasome

Analogs ( Draw Identity 99% 90% 80% 70% )