UCSF

ZINC06569094

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2006 28 No

Popular Name: 4-Cholesten-3-one 4-Cholesten-3-one

Find On: PubMed — Wikipedia — Google

CAS Numbers: 601-54-7 , 601-57-0 , [601-54-7] , [601-57-0]

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) 7.43 15.18 -5.66 0 1 0 17 384.648 5 ↓
Ref Reference (pH 7) 7.43 15.26 -4.24 0 1 0 17 384.648 5 ↓

Vendor Notes

Note Type Comments Provided By
UniProt Database Links 3BHS1_HUMAN; 3BHS1_MACMU; 3BHS1_MESAU; 3BHS1_MOUSE; 3BHS1_RAT; 3BHS2_HUMAN; 3BHS2_MESAU; 3BHS2_MOUSE; 3BHS2_RAT; 3BHS3_MOUSE; 3BHS4_RAT; 3BHS6_MOUSE; 3BHS_BOVIN; 3BHS_CANFA; 3BHS_FOWPN; 3BHS_HORSE; 3BHS_MYCTU; 3BHS_PIG; 3BHS_VACCA; 3BHS_VACCC; 3BHS_VACCW ChEBI
Mp [°C] 79 - 82 Acros Organics
Melting_Point 79-81? Alfa-Aesar
Melting_Point 79-81° Alfa-Aesar
MP 81 TCI
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80244-3-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #3 Of 7), Other Other 6090 0.26 Functional ≤ 10μM
Z80928-4-O HCT-116 (Colon Carcinoma Cells) (cluster #4 Of 9), Other Other 9580 0.25 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 9580 0.25 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 6090 0.26 Functional ≤ 10μM

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