UCSF

ZINC13680269

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 26 No

Popular Name: (1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID (1S)-1-{[(4'-METHOXY-1,1'-BIPHEN…

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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) 2.70 2.74 -46.08 2 7 -1 116 398.397 7 ↓
Mid Mid (pH 6-8) 2.70 4.64 -139.46 1 7 -2 119 397.389 7 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.61e-01 g/l DrugBank-experimental

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MMP2-1-E 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic Eukaryotes 1200 0.32 Binding ≤ 10μM
MMP8-4-E Matrix Metalloproteinase 8 (cluster #4 Of 4), Eukaryotic Eukaryotes 810 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 700 0.33 Binding ≤ 1μM
MMP8_HUMAN P22894 Matrix Metalloproteinase 8, Human 700 0.33 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1100 0.32 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
Collagen degradation
Degradation of the extracellular matrix
EPH-ephrin mediated repulsion of cells
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.