UCSF

ZINC45285504

Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 20 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) 3.30 8.92 -48.25 1 3 -1 60 269.32 6

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP12-2-E Macrophage Metalloelastase (cluster #2 Of 2), Eukaryotic Eukaryotes 790 0.43 Binding ≤ 10μM
MMP13-4-E Matrix Metalloproteinase 13 (cluster #4 Of 4), Eukaryotic Eukaryotes 9990 0.35 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 4520 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 340 0.45 Binding ≤ 1μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 340 0.45 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 9990 0.35 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 4520 0.37 Binding ≤ 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
EPH-ephrin mediated repulsion of cells
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l

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