UCSF

ZINC08995178

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 3rd, 2007 17 No

Popular Name: 5-(4Hydroxybenzylidene)Barbutiric Acid 5-(4Hydroxybenzylidene)Barbutiri…

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CAS Number: 27406-31-1

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) 0.27 -3.99 -41.54 2 6 -1 106 231.187 1 ↓
Hi High (pH 8-9.5) 0.27 -3.22 -89.45 1 6 -2 109 230.179 1 ↓
Mid Mid (pH 6-8) -0.19 -1.33 -9.53 3 6 0 103 232.195 1 ↓
Mid Mid (pH 6-8) 0.27 -3.92 -41.69 2 6 -1 106 231.187 1 ↓
Mid Mid (pH 6-8) 0.27 -3.9 -41.95 2 6 -1 106 231.187 1 ↓

Vendor Notes

Note Type Comments Provided By
MP >300o C Indofine
SOLUBILITY Soluble in DMF Indofine

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AMPM1-2-E Methionine Aminopeptidase 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 10000 0.41 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
AMPM1_HUMAN P53582 Methionine Aminopeptidase 1, Human 10000 0.41 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Inactivation, recovery and regulation of the phototransduction cascade

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

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