UCSF

ZINC43075985

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 7th, 2010 33 Yes

Popular Name: cycloheptyl-ethyl-hydroxy-BLAHdione cycloheptyl-ethyl-hydroxy-BLAHdione

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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) 4.65 10.54 -11.34 1 6 0 81 444.531 2 ↓
Lo Low (pH 4.5-6) 4.65 10.93 -38.98 2 6 1 83 445.539 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 140 0.29 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 15 0.33 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80682 Z80682 A549 (Lung Carcinoma Cells) 15 0.33 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 140 0.29 Functional ≤ 10μM

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