UCSF

ZINC02155587

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 12th, 2004 28 No

Popular Name: 4-[(Z)-[(5E)-5-(3-ethoxy-4-hydroxy-benzylidene)-4-keto-3-methyl-thiazolidin-2-ylidene]amino]benzoate 4-[(Z)-[(5E)-5-(3-ethoxy-4-hydro…

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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) 4.34 -1.37 -52.32 1 7 -1 103 397.432 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 240 0.33 Binding ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 340 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 240 0.33 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 240 0.33 Binding ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 340 0.32 Functional ≤ 10μM

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