UCSF

ZINC29127488

Substance Information

In ZINC since Heavy atoms Benign functionality
March 10th, 2009 24 No

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) 3.80 6.22 -40.65 0 5 -1 75 360.176 2
Lo Low (pH 4.5-6) 3.34 8 -8.32 1 5 0 72 361.184 2

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA4-1-E Integrin Alpha-4 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.34 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA4_HUMAN P13612 Integrin Alpha-4, Human 1600 0.34 Binding ≤ 10μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 1600 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell
Integrin cell surface interactions

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