UCSF

ZINC22010625

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 38 Yes

Popular Name: GI-147211C GI-147211C

Find On: PubMed — Wikipedia — Google

CAS Number: 155773-58-3

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) 1.44 6.68 -52.29 2 10 1 108 519.578 3 ↓
Mid Mid (pH 6-8) 1.44 6.56 -57.91 2 10 1 108 519.578 3 ↓
Mid Mid (pH 6-8) 1.44 4.21 -14.26 1 10 0 106 518.57 3 ↓

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 416 0.24 Binding ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 6 0.30 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 16 0.29 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 102 0.26 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 38 0.27 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 1 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 416 0.24 Binding ≤ 1μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 416 0.24 Binding ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6 0.30 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 1 0.33 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 16 0.29 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 102 0.26 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 38 0.27 Functional ≤ 10μM

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

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