UCSF

ZINC66074522

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 19th, 2011 28 No

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

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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) 4.75 10.14 -34.97 1 5 1 67 366.4 3 ↓
Lo Low (pH 4.5-6) 4.75 10.88 -65.28 2 5 0 69 367.408 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 122 0.35 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 122 0.35 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 122 0.35 Binding ≤ 10μM

Rings

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

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