UCSF

ZINC49552104

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 30 Yes

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

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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) 0.42 1.38 -30.27 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.91 -215.28 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.98 -24.38 0 10 0 146 452.514 4 ↓
Mid Mid (pH 6-8) 0.42 0.81 -27.74 1 10 0 144 453.522 4 ↓
Mid Mid (pH 6-8) 1.00 1.21 -108.37 1 10 -2 150 452.514 4 ↓
Lo Low (pH 4.5-6) 0.42 1.21 -29.03 2 10 0 142 454.53 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 2100 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 2100 0.26 Functional ≤ 10μM

Rings

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