UCSF

ZINC00591143

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 28 Yes

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) 1.41 0.41 -14.04 2 6 0 71 378.476 5

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 3.46e-02 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABI-1-B Enoyl-[acyl-carrier-protein] Reductase (cluster #1 Of 2), Bacterial Bacteria 6700 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABI_STAAR Q6GI75 Enoyl-[acyl-carrier-protein] Reductase, Staar 6700 0.26 Binding ≤ 10μM

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