UCSF

ZINC13704662

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 23rd, 2008 31 Yes

Popular Name: (2S)-2-(tert-butoxycarbonylamino)-3-[4-[2-(2-hydroxyethyl)-5-methoxy-3-oxo-pyridazin-4-yl]phenyl]pro (2S)-2-(tert-butoxycarbonylamino…

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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) 1.79 3.79 -61.75 2 10 -1 143 432.453 10 ↓

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 110 0.31 Binding ≤ 10μM
ITB7-1-E Integrin Beta-7 (cluster #1 Of 1), Eukaryotic Eukaryotes 110 0.31 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA4_HUMAN P13612 Integrin Alpha-4, Human 110 0.31 Binding ≤ 1μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 110 0.31 Binding ≤ 1μM
ITA4_HUMAN P13612 Integrin Alpha-4, Human 110 0.31 Binding ≤ 10μM
ITB7_HUMAN P26010 Integrin Beta-7, Human 110 0.31 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% )

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