UCSF

ZINC01736111

Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 17 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) 3.23 -2.34 -10.99 2 3 0 41 248.713 3

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 6300 0.43 Functional ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 7200 0.42 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 5500 0.43 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 3000 0.45 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3000 0.45 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 6200 0.43 Functional ≤ 10μM
Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 7300 0.42 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5300 0.43 Functional ≤ 10μM
Z81252-10-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #10 Of 11), Other Other 6100 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80035 Z80035 B16 (Melanoma Cells) 6300 0.43 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 7200 0.42 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 2600 0.46 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2500 0.46 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2900 0.46 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 6200 0.43 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 7300 0.42 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 6100 0.43 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 5300 0.43 Functional ≤ 10μM

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

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