UCSF

ZINC02867405

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 4th, 2004 23 No

Popular Name: LS-23825 LS-23825

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) 2.78 2.36 -41.31 1 5 -1 82 307.329 3 ↓
Mid Mid (pH 6-8) 2.22 2.42 -41.38 1 5 -1 82 307.329 3 ↓
Mid Mid (pH 6-8) 2.59 4.93 -8.44 2 5 0 75 308.337 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 898 0.37 Binding ≤ 10μM
MMP3-2-E Matrix Metalloproteinase 3 (cluster #2 Of 3), Eukaryotic Eukaryotes 9000 0.31 Binding ≤ 10μM
MMP9-2-E Matrix Metalloproteinase 9 (cluster #2 Of 3), Eukaryotic Eukaryotes 696 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 696 0.37 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 898 0.37 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 9000 0.31 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 696 0.37 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 898 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
EGFR Transactivation by Gastrin
EPH-ephrin mediated repulsion of cells
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Signaling by SCF-KIT

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