UCSF

ZINC34429777

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 29th, 2009 18 No

Popular Name: (1R,4R,5S)-4-(2-chloroethyl)-1-[(1S)-1-hydroxy-2-methyl-propyl]-5-methyl-6-oxa-2-azabicyclo[3.2.0]he (1R,4R,5S)-4-(2-chloroethyl)-1-[…

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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) 1.22 1.38 -9.03 2 5 0 76 275.732 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 777 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 777 0.48 Functional ≤ 10μM

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