UCSF

ZINC17820585

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2008 32 No

Popular Name: 2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(E)-2-furylmethyliminomethyl]-1H-pyr 2-(1,3-benzothiazol-2-yl)-5-[(4-…

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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) 5.45 12.67 -52.86 2 6 1 78 482.01 7 ↓
Hi High (pH 8-9.5) 5.91 9.81 -15.9 1 6 0 76 481.002 7 ↓
Mid Mid (pH 6-8) 5.45 11.65 -27.88 1 6 0 76 481.002 7 ↓

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 1 0.39 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 1.3 0.39 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 1.3 0.39 Binding ≤ 10μM

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

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