UCSF

ZINC49552085

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Substance Information

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

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

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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) 1.69 3.38 -29.83 1 10 0 144 495.603 6 ↓
Hi High (pH 8-9.5) 2.28 2.74 -217.75 0 10 -3 152 493.587 6 ↓
Mid Mid (pH 6-8) 1.69 2.98 -25.55 0 10 0 146 494.595 6 ↓
Mid Mid (pH 6-8) 1.69 2.81 -29.29 1 10 0 144 495.603 6 ↓
Mid Mid (pH 6-8) 2.28 3.05 -109.04 1 10 -2 150 494.595 6 ↓
Lo Low (pH 4.5-6) 1.69 3.22 -29.04 2 10 0 142 496.611 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 32 0.32 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 60 0.31 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50643 Z50643 Hepatitis C Virus 32 0.32 Functional ≤ 10μM

Rings

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