UCSF

ZINC64549636

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 31 No

Popular Name: 1-[(4-fluorophenyl)methyl]-N-hydroxy-N-methyl-3-(3-morpholinopropyl)pyrrolo[2,3-c]pyridine-5-carboxa 1-[(4-fluorophenyl)methyl]-N-hyd…

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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) 2.97 7.88 -16.89 1 7 0 71 426.492 7 ↓
Hi High (pH 8-9.5) 2.97 8.22 -61.23 0 7 -1 74 425.484 7 ↓
Mid Mid (pH 6-8) 2.97 10.02 -56.19 3 7 0 73 428.508 7 ↓
Mid Mid (pH 6-8) 2.97 9.51 -50.72 2 7 1 72 427.5 7 ↓
Mid Mid (pH 6-8) 2.97 7.76 -18.35 2 7 0 72 427.5 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 470 0.29 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 470 0.29 Functional ≤ 10μM

Rings

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

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