UCSF

ZINC26502591

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Substance Information

In ZINC since Heavy atoms Benign functionality
February 7th, 2009 39 No

Popular Name: (3S)-4-[[(1R)-1-(cyclohexylmethyl)-2-ethoxy-2-oxo-ethyl]amino]-3-[[2-[ethyl-[4-(4-piperidyl)butanoyl (3S)-4-[[(1R)-1-(cyclohexylmethy…

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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) 2.66 10.92 -88.79 4 11 0 162 552.713 17 ↓
Lo Low (pH 4.5-6) 2.66 9.79 -66.1 5 11 1 159 553.721 17 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.28 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 16 0.28 Binding ≤ 10μM
ITA2B-1-E Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic Eukaryotes 64 0.26 Functional ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 2), Eukaryotic Eukaryotes 64 0.26 Functional ≤ 10μM
Z50587-1-O Homo Sapiens (cluster #1 Of 1), Other Other 16 0.28 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50587 Z50587 Homo Sapiens 16 0.28 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 16 0.28 Binding ≤ 1μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 16 0.28 Binding ≤ 1μM
Z50587 Z50587 Homo Sapiens 16 0.28 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 16 0.28 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 16 0.28 Binding ≤ 10μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 64 0.26 Functional ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 64 0.26 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ECM proteoglycans
Elastic fibre formation
GRB2:SOS provides linkage to MAPK signaling for Integrins
Integrin alphaIIb beta3 signaling
Integrin cell surface interactions
Molecules associated with elastic fibres
p130Cas linkage to MAPK signaling for integrins
PECAM1 interactions
Platelet degranulation
Signal transduction by L1
Syndecan interactions
VEGFA-VEGFR2 Pathway

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