UCSF

ZINC64539157

Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 42 No

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) 6.68 15.14 -18.6 2 6 0 96 583.854 6
Mid Mid (pH 6-8) 6.68 15.44 -54.48 3 6 1 97 584.862 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103202-1-O 8505C (cluster #1 Of 2), Other Other 3510 0.18 Functional ≤ 10μM
Z103205-2-O A431 (cluster #2 Of 4), Other Other 3110 0.18 Functional ≤ 10μM
Z80166-10-O HT-29 (Colon Adenocarcinoma Cells) (cluster #10 Of 12), Other Other 3470 0.18 Functional ≤ 10μM
Z80224-2-O MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other Other 3520 0.18 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 3470 0.18 Functional ≤ 10μM
Z80682-3-O A549 (Lung Carcinoma Cells) (cluster #3 Of 11), Other Other 3170 0.18 Functional ≤ 10μM
Z80847-2-O FaDu (Pharyngeal Carcinoma Cells) (cluster #2 Of 3), Other Other 5480 0.18 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 4820 0.18 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 1700 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103202 Z103202 8505C 3510 0.18 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1700 0.19 Functional ≤ 10μM
Z103205 Z103205 A431 3110 0.18 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 3170 0.18 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 5480 0.18 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 4820 0.18 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 3470 0.18 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 3520 0.18 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 3470 0.18 Functional ≤ 10μM

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

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