UCSF

ZINC13124254

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
May 29th, 2008 16 No

Popular Name: (4E)-4-[(cyclohexylamino)methylene]-3-hydroxy-cyclohexa-2,5-dien-1-one (4E)-4-[(cyclohexylamino)methyle…

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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) 3.12 2.95 -34.49 3 3 1 54 220.292 2 ↓
Hi High (pH 8-9.5) 3.12 4.47 -16.19 2 3 0 57 219.284 2 ↓
Hi High (pH 8-9.5) 3.12 0.83 -6.22 2 3 0 53 219.284 2 ↓
Hi High (pH 8-9.5) 3.12 3.55 -16.78 2 3 0 57 219.284 2 ↓
Hi High (pH 8-9.5) 3.12 2.15 -5.95 2 3 0 53 219.284 2 ↓
Mid Mid (pH 6-8) 2.65 4.26 -23.49 2 3 0 49 219.284 2 ↓
Lo Low (pH 4.5-6) 2.65 5.14 -61.22 2 3 0 57 219.284 2 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
FABH-2-B Beta-ketoacyl-ACP Synthase III (cluster #2 Of 2), Bacterial Bacteria 20 0.67 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
FABH_ECOLI P0A6R0 3-oxoacyl-[acyl-carrier-protein] Synthase 3, Ecoli 20 0.67 Binding ≤ 1μM
FABH_ECOLI P0A6R0 3-oxoacyl-[acyl-carrier-protein] Synthase 3, Ecoli 20 0.67 Binding ≤ 10μM

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

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