UCSF

ZINC03817204

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 32 No

Popular Name: N-[3-(hydroxycarbamoyl)tetrahydropyran-4-yl]-4-[(2-methyl-4-quinolyl)methoxy]benzamide N-[3-(hydroxycarbamoyl)tetrahydr…

Find On: PubMed — Wikipedia — Google

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) 2.72 -3.53 -24.34 3 8 0 109 435.48 6 ↓
Hi High (pH 8-9.5) 2.91 -2.96 -59.34 2 8 -1 116 434.472 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-1-E ADAM17 (cluster #1 Of 2), Eukaryotic Eukaryotes 1 0.39 Binding ≤ 10μM
MMP10-1-E Matrix Metalloproteinase 10 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 100 0.31 Binding ≤ 10μM
Z102213-1-O Blood (cluster #1 Of 2), Other Other 130 0.30 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_PIG O77636 ADAM17, Pig 0.15 0.43 Binding ≤ 1μM
MMP10_HUMAN P09238 Matrix Metalloproteinase 10, Human 100 0.31 Binding ≤ 1μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 100 0.31 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 100 0.31 Binding ≤ 1μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 100 0.31 Binding ≤ 1μM
ADA17_PIG O77636 ADAM17, Pig 0.15 0.43 Binding ≤ 10μM
MMP10_HUMAN P09238 Matrix Metalloproteinase 10, Human 100 0.31 Binding ≤ 10μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 100 0.31 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 100 0.31 Binding ≤ 10μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 100 0.31 Binding ≤ 10μM
Z102213 Z102213 Blood 130 0.30 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
EGFR Transactivation by Gastrin

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

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