UCSF

ZINC43130142

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 36 No

Popular Name: 2-(6,7-dihydroxy-5-isopropyl-3-methyl-1,4-dioxo-2-naphthyl)-6,7-dihydroxy-5-isopropyl-3-methyl-napht 2-(6,7-dihydroxy-5-isopropyl-3-m…

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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) 4.21 5.79 -51.8 3 8 -1 152 489.5 3 ↓
Mid Mid (pH 6-8) 4.21 6.59 -87.22 2 8 -2 155 488.492 3 ↓
Mid Mid (pH 6-8) 4.21 5.67 -44.87 3 8 -1 152 489.5 3 ↓
Lo Low (pH 4.5-6) 4.21 4.86 -15.04 4 8 0 149 490.508 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
B2CL1-1-E Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic Eukaryotes 630 0.24 Binding ≤ 10μM
B2LA1-1-E Bcl-2-related Protein A1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2170 0.22 Binding ≤ 10μM
BCL2-1-E Apoptosis Regulator Bcl-2 (cluster #1 Of 2), Eukaryotic Eukaryotes 370 0.25 Binding ≤ 10μM
MCL1-1-E Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1 (cluster #1 Of 1), Eukaryotic Eukaryotes 540 0.24 Binding ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 1460 0.23 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 250 0.26 Binding ≤ 1μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 420 0.25 Binding ≤ 1μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 430 0.25 Binding ≤ 1μM
BCL2_HUMAN P10415 Apoptosis Regulator Bcl-2, Human 250 0.26 Binding ≤ 10μM
B2CL1_HUMAN Q07817 Apoptosis Regulator Bcl-X, Human 2800 0.22 Binding ≤ 10μM
B2LA1_HUMAN Q16548 Bcl-2-related Protein A1, Human 1470 0.23 Binding ≤ 10μM
MCL1_HUMAN Q07820 Induced Myeloid Leukemia Cell Differentiation Protein Mcl-1, Human 430 0.25 Binding ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 1460 0.23 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

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

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