UCSF

ZINC40974229

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 33 No

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) 2.10 7.73 -63.62 1 9 -1 125 495.599 9

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 950 0.26 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 68 0.30 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.6 0.39 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 950 0.26 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 0.6 0.39 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 950 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Assembly of collagen fibrils and other multimeric structures
Basigin interactions
Collagen degradation
Degradation of the extracellular matrix
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l

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