UCSF

ZINC13760882

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 31 Yes

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) 1.31 6.69 -51.11 1 9 -1 131 421.385 4
Lo Low (pH 4.5-6) 1.31 6.94 -69.28 2 9 0 132 422.393 4

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 1118 0.27 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 2800 0.25 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 1200 0.27 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 2100 0.26 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 250 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 1118 0.27 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2800 0.25 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 250 0.30 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1200 0.27 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 2100 0.26 Functional ≤ 10μM

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