UCSF

ZINC49552115

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 5th, 2010 32 Yes

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

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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) 0.91 2.32 -27.38 1 10 0 144 479.56 5 ↓
Hi High (pH 8-9.5) 1.49 1.97 -217.2 0 10 -3 152 477.544 5 ↓
Mid Mid (pH 6-8) 0.91 1.94 -24.27 0 10 0 146 478.552 5 ↓
Mid Mid (pH 6-8) 0.91 1.76 -28.4 1 10 0 144 479.56 5 ↓
Mid Mid (pH 6-8) 1.49 2.29 -108.54 1 10 -2 150 478.552 5 ↓
Lo Low (pH 4.5-6) 0.91 2.13 -27 2 10 0 142 480.568 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 940 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 940 0.26 Functional ≤ 10μM

Rings

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