UCSF

ZINC27715072

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 19th, 2009 33 Yes

Popular Name: (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonyl-2-methyl-pyrrolidine-2-carbonyl]amino]-3-(4-ethylphenyl (2S)-2-[[(2S)-1-(3,5-dichlorophe…

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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) 2.97 10.9 -54.39 1 7 -1 107 512.435 8 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z104293-1-O Integrin Alpha-4/beta-1 (cluster #1 Of 1), Other Other 2 0.37 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104293 Z104293 Integrin Alpha-4/beta-1 1.88 0.37 Binding ≤ 1μM
Z104293 Z104293 Integrin Alpha-4/beta-1 1.88 0.37 Binding ≤ 10μM

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