UCSF

ZINC66074685

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 30 No

Popular Name: 3-[4-(1,1-dimethylpropyl)phenyl]sulfanyl-8-oxo-acenaphthyleno[1,2-b]pyrrole-9-carbonitrile 3-[4-(1,1-dimethylpropyl)phenyl]…

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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) 6.89 13.68 -34.33 1 3 1 55 409.534 4 ↓

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 342 0.30 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 961 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 342 0.30 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 585 0.29 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 342 0.30 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 585 0.29 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

Rings

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

No pre-computed analogs available. Try a structural similarity search.