UCSF

ZINC27316642

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 15th, 2009 38 No

Popular Name: (2S)-2-(1-naphthylsulfonylamino)-3-[[(5S)-5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl (2S)-2-(1-naphthylsulfonylamino)…

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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) 0.69 7.38 -66.26 4 11 0 163 539.614 13 ↓
Mid Mid (pH 6-8) 0.69 6.91 -53 3 11 -1 162 538.606 13 ↓

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 160 0.25 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 160 0.25 Binding ≤ 10μM

Rings

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

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