UCSF

ZINC66074521

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 27 No

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

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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) 4.71 9 -36.41 1 5 1 73 353.357 3 ↓

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 304 0.34 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 258 0.34 Binding ≤ 10μM
Z80156-1-O HL-60 (Promyeloblast Leukemia Cells) (cluster #1 Of 12), Other Other 1900 0.30 Functional ≤ 10μM
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 4700 0.28 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 5100 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 304 0.34 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 122 0.36 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 304 0.34 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 122 0.36 Binding ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 1900 0.30 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 4700 0.28 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 5100 0.27 Functional ≤ 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.