UCSF

ZINC64548425

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 21st, 2011 26 No

Popular Name: 1-[(4-fluorophenyl)methyl]-N-hydroxy-3-(3-hydroxypropyl)-N-methyl-pyrrolo[2,3-c]pyridine-5-carboxami 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) 2.46 6.04 -17.54 2 6 0 79 357.385 6 ↓
Hi High (pH 8-9.5) 2.46 6.38 -62.33 1 6 -1 81 356.377 6 ↓
Mid Mid (pH 6-8) 2.46 5.93 -19.22 3 6 0 80 358.393 6 ↓

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 41 0.40 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50607 Z50607 Human Immunodeficiency Virus 1 41 0.40 Functional ≤ 10μM

Rings

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

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