UCSF

ZINC29043264

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 39 No

CAS Number: 571203-78-6

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 13.26 -20.42 0 8 0 77 547.055 8
Mid Mid (pH 6-8) 4.96 15.49 -56.83 1 8 1 78 548.063 8

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
VDAC2-1-E Voltage-dependent Anion-selective Channel Protein 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.25 Binding ≤ 10μM
Z100756-1-O SVR (Endothelial Cells) (cluster #1 Of 1), Other Other 2500 0.20 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 6000 0.19 Functional ≤ 10μM
Z80491-1-O SK-N-MC (Neuroepithelioma Cells) (cluster #1 Of 4), Other Other 10000 0.18 Functional ≤ 10μM
Z80561-1-O U2OS (Osteosarcoma Cells) (cluster #1 Of 1), Other Other 6000 0.19 Functional ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 1), Other Other 900 0.22 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 6000 0.19 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 600 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
VDAC2_HUMAN P45880 Voltage-dependent Anion-selective Channel Protein 2, Human 100 0.25 Binding ≤ 1μM
VDAC2_HUMAN P45880 Voltage-dependent Anion-selective Channel Protein 2, Human 100 0.25 Binding ≤ 10μM
Z80704 Z80704 BJ (Foreskin Fibroblast Cells) 10000 0.18 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 600 0.22 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 1000 0.22 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 6000 0.19 Functional ≤ 10μM
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 10000 0.18 Functional ≤ 10μM
Z100756 Z100756 SVR (Endothelial Cells) 2500 0.20 Functional ≤ 10μM
Z80561 Z80561 U2OS (Osteosarcoma Cells) 6000 0.19 Functional ≤ 10μM

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