UCSF

ZINC36113631

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 31 No

Popular Name: (2S)-4-(2-amino-4-methyl-thiazol-5-yl)sulfonyl-1-(4-methoxyphenyl)sulfonyl-piperazine-2-carbohydroxa (2S)-4-(2-amino-4-methyl-thiazol…

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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) -0.07 -2.46 -25.13 4 12 0 172 491.573 6 ↓
Hi High (pH 8-9.5) 0.12 -3.56 -59.94 3 12 -1 179 490.565 6 ↓
Hi High (pH 8-9.5) -0.07 -1.25 -67.81 3 12 -1 175 490.565 6 ↓

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 31 0.34 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
MMP3-1-E Matrix Metalloproteinase 3 (cluster #1 Of 3), Eukaryotic Eukaryotes 3 0.38 Binding ≤ 10μM
MMP7-1-E Matrix Metalloproteinase 7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1283 0.27 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 2 0.39 Binding ≤ 1μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2.5 0.39 Binding ≤ 1μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2.1 0.39 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 31 0.34 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 2 0.39 Binding ≤ 10μM
MMP3_HUMAN P08254 Matrix Metalloproteinase 3, Human 2.5 0.39 Binding ≤ 10μM
MMP7_HUMAN P09237 Matrix Metalloproteinase 7, Human 1283 0.27 Binding ≤ 10μM
MMP9_HUMAN P14780 Matrix Metalloproteinase 9, Human 2.1 0.39 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 31 0.34 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
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

Rings

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

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