UCSF

ZINC29571969

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Substance Information

In ZINC since Heavy atoms Benign functionality
March 15th, 2009 35 Yes

Popular Name: (2S)-2-(benzyloxycarbonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophe (2S)-2-(benzyloxycarbonylamino)-…

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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) 1.46 7.03 -67.86 4 11 -1 161 500.557 12 ↓
Mid Mid (pH 6-8) 1.46 7.14 -80.51 5 11 0 163 501.565 12 ↓
Mid Mid (pH 6-8) 1.46 7.26 -56.45 4 11 -1 161 500.557 11 ↓
Lo Low (pH 4.5-6) 1.46 8.35 -74.96 5 11 0 163 501.565 11 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0960882A1; WO1999059992A1 IBM Patent Data

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 4500 0.21 Binding ≤ 10μM
ITB3-1-E Integrin Beta-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 4500 0.21 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 7 0.33 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z104292 Z104292 Integrin Alpha-V/beta-3 63 0.29 Binding ≤ 1μM
ITA2B_HUMAN P08514 Integrin Alpha-IIb, Human 4500 0.21 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 63 0.29 Binding ≤ 10μM
ITB3_HUMAN P05106 Integrin Beta-3, Human 4500 0.21 Binding ≤ 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% )