UCSF

ZINC49552091

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 33 Yes

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

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) 1.18 3.68 -24.32 1 10 0 144 493.587 6 ↓
Hi High (pH 8-9.5) 1.76 3.06 -215.83 0 10 -3 152 491.571 6 ↓
Mid Mid (pH 6-8) 1.18 3.27 -20.17 0 10 0 146 492.579 6 ↓
Mid Mid (pH 6-8) 1.18 3.09 -23.42 1 10 0 144 493.587 6 ↓
Mid Mid (pH 6-8) 1.76 3.41 -107.16 1 10 -2 150 492.579 6 ↓
Lo Low (pH 4.5-6) 1.18 3.5 -22.9 2 10 0 142 494.595 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 120 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 120 0.29 Functional ≤ 10μM

Rings

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