UCSF

ZINC49552102

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

Find On: PubMed — Wikipedia — Google

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 1.34 -29.76 1 10 0 144 453.522 4 ↓
Hi High (pH 8-9.5) 1.00 0.68 -215.23 0 10 -3 152 451.506 4 ↓
Mid Mid (pH 6-8) 0.42 0.94 -25.58 0 10 0 146 452.514 4 ↓
Mid Mid (pH 6-8) 0.42 0.77 -29.24 1 10 0 144 453.522 4 ↓
Mid Mid (pH 6-8) 1.00 1 -108.26 1 10 -2 150 452.514 4 ↓
Lo Low (pH 4.5-6) 0.42 1.17 -28.97 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% )

No pre-computed analogs available. Try a structural similarity search.