UCSF

ZINC28640306

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 5th, 2009 46 No

Popular Name: (2R,5S,8S,11S,14S)-11-benzyl-5-(cyclohexylmethyl)-8,14-diisobutyl-2-isopropyl-3-methyl-3,6,9,12,15-p (2R,5S,8S,11S,14S)-11-benzyl-5-(…

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Annotations

Vendors

    None

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) 4.86 13.63 -18.24 4 10 0 137 639.882 9 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-3-O HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other Other 2100 0.17 Functional ≤ 10μM
Z81335-2-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 800 0.19 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 2000 0.17 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 800 0.19 Functional ≤ 10μM

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