UCSF

ZINC28373175

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 26th, 2009 31 No

Popular Name: (2R,3R)-3-ethyl-1-[4-[(4-fluorophenyl)methoxy]phenyl]sulfonyl-3-hydroxy-piperidine-2-carbohydroxamic (2R,3R)-3-ethyl-1-[4-[(4-fluorop…

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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) 2.55 3.04 -18.3 3 8 0 116 452.504 7 ↓
Hi High (pH 8-9.5) 2.73 1.39 -47.24 2 8 -1 122 451.496 7 ↓
Hi High (pH 8-9.5) 2.55 4.25 -54.6 2 8 -1 119 451.496 7 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID WO2000009485A1 IBM Patent Data

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ADA17-2-E ADAM17 (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.35 Binding ≤ 10μM
ATS4-1-E ADAMTS4 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
ATS5-1-E ADAMTS5 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
MMP1-1-E Matrix Metalloproteinase-1 (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.28 Binding ≤ 10μM
MMP13-3-E Matrix Metalloproteinase 13 (cluster #3 Of 4), Eukaryotic Eukaryotes 2 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ADA17_RAT Q9Z1K9 ADAM17, Rat 18 0.35 Binding ≤ 1μM
ATS4_HUMAN O75173 ADAMTS4, Human 500 0.28 Binding ≤ 1μM
ATS5_BOVIN Q9TT92 ADAMTS5, Bovin 500 0.28 Binding ≤ 1μM
MMP13_BOVIN O77656 Matrix Metalloproteinase 13, Bovin 1.6 0.40 Binding ≤ 1μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1.6 0.40 Binding ≤ 1μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 500 0.28 Binding ≤ 1μM
ADA17_RAT Q9Z1K9 ADAM17, Rat 18 0.35 Binding ≤ 10μM
ATS4_HUMAN O75173 ADAMTS4, Human 500 0.28 Binding ≤ 10μM
ATS5_BOVIN Q9TT92 ADAMTS5, Bovin 500 0.28 Binding ≤ 10μM
MMP13_HUMAN P45452 Matrix Metalloproteinase 13, Human 1.6 0.40 Binding ≤ 10μM
MMP13_BOVIN O77656 Matrix Metalloproteinase 13, Bovin 1.6 0.40 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 500 0.28 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
O-glycosylation of TSR domain-containing proteins
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l

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