UCSF

ZINC40953882

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
April 14th, 2010 29 Yes

Popular Name: (2S)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methyl-butanoic (2S)-2-[[8-(methoxycarbonylamino…

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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) 1.20 4.42 -55.83 2 9 -1 138 419.435 7 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP12-1-E Macrophage Metalloelastase (cluster #1 Of 2), Eukaryotic Eukaryotes 320 0.31 Binding ≤ 10μM
MMP13-1-E Matrix Metalloproteinase 13 (cluster #1 Of 4), Eukaryotic Eukaryotes 120 0.33 Binding ≤ 10μM
MMP14-2-E Matrix Metalloproteinase 14 (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.29 Binding ≤ 10μM
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 60 0.35 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 351 0.31 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 1300 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP12_RAT Q63341 Macrophage Metalloelastase, Rat 320 0.31 Binding ≤ 1μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 2 0.42 Binding ≤ 1μM
MMP12_MOUSE P34960 Matrix Metalloproteinase 12, Mouse 160 0.33 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 120 0.33 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 351 0.31 Binding ≤ 1μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 60 0.35 Binding ≤ 1μM
MMP12_RAT Q63341 Macrophage Metalloelastase, Rat 320 0.31 Binding ≤ 10μM
MMP12_HUMAN P39900 Matrix Metalloproteinase 12, Human 2 0.42 Binding ≤ 10μM
MMP12_MOUSE P34960 Matrix Metalloproteinase 12, Mouse 160 0.33 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 120 0.33 Binding ≤ 10μM
MMP14_HUMAN P50281 Matrix Metalloproteinase 14, Human 1100 0.29 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 351 0.31 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 1300 0.28 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 60 0.35 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% )

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