UCSF

ZINC49552112

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 34 Yes

Popular Name: N-[3-[(4aR,7aS)-1-cyclohexyl-4-hydroxy-2-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[b]pyridin-3-yl]-1,1- N-[3-[(4aR,7aS)-1-cyclohexyl-4-h…

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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) 1.95 3.08 -26.53 1 10 0 144 507.614 4 ↓
Hi High (pH 8-9.5) 2.53 3.25 -219.22 0 10 -3 152 505.598 4 ↓
Mid Mid (pH 6-8) 1.95 2.6 -25.91 1 10 0 144 507.614 4 ↓
Mid Mid (pH 6-8) 1.95 2.77 -22.5 0 10 0 146 506.606 4 ↓
Mid Mid (pH 6-8) 2.53 3.6 -109.17 1 10 -2 150 506.606 4 ↓
Lo Low (pH 4.5-6) 1.95 3.1 -24.14 2 10 0 142 508.622 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 4300 0.22 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 4300 0.22 Functional ≤ 10μM

Rings

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