UCSF

ZINC26143519

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 4th, 2009 34 No

Popular Name: N-[(1S)-2-anilino-1-[(4-ethoxyphenyl)methyl]-2-oxo-ethyl]-4-ethoxy-1-(sulfanylmethyl)cyclohexane-1-c N-[(1S)-2-anilino-1-[(4-ethoxyph…

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) 4.46 10.78 -21.56 2 6 0 77 484.662 11 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP1-2-E Matrix Metalloproteinase-1 (cluster #2 Of 2), Eukaryotic Eukaryotes 3271 0.23 Binding ≤ 10μM
MMP9-1-E Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic Eukaryotes 34 0.31 Binding ≤ 10μM
TIMP3-1-E Tissue Inhibitor Of Metalloproteinases-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 139 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 34 0.31 Binding ≤ 1μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 139 0.28 Binding ≤ 1μM
MMP9_RAT P50282 Matrix Metalloproteinase 9, Rat 34 0.31 Binding ≤ 10μM
MMP1_HUMAN P03956 Matrix Metalloproteinase-1, Human 3271 0.23 Binding ≤ 10μM
TIMP3_RAT P48032 Tissue Inhibitor Of Metalloproteinases-3, Rat 139 0.28 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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