UCSF

ZINC40915802

Draw Identity 99% 90% 80% 70%

Substance Information

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

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

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) 1.08 3.46 -59.78 1 10 -1 144 493.587 5 ↓
Hi High (pH 8-9.5) 1.67 2.78 -216.55 0 10 -3 152 491.571 5 ↓
Mid Mid (pH 6-8) 1.08 2.89 -53.72 1 10 -1 144 493.587 5 ↓
Mid Mid (pH 6-8) 1.67 3.14 -107.3 1 10 -2 150 492.579 5 ↓
Mid Mid (pH 6-8) 1.08 3.05 -121.95 0 10 -2 146 492.579 5 ↓
Lo Low (pH 4.5-6) 1.08 3.29 -28.07 2 10 0 142 494.595 5 ↓

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 700 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 700 0.26 Functional ≤ 10μM

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