UCSF

ZINC40918501

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 13th, 2010 33 Yes

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

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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) 1.69 3.36 -57.52 1 10 -1 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.65 -213.41 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 2.96 -118.15 0 10 -2 146 494.595 6 ↓
Mid Mid (pH 6-8) 1.69 2.8 -51.98 1 10 -1 144 495.603 6 ↓
Mid Mid (pH 6-8) 2.28 3.03 -106.13 1 10 -2 150 494.595 6 ↓
Lo Low (pH 4.5-6) 1.69 3.19 -27.05 2 10 0 142 496.611 6 ↓

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 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 60 0.31 Functional ≤ 10μM

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