UCSF

ZINC03952216

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 24th, 2005 42 No

Popular Name: Cilengitide Cilengitide

Find On: PubMed — Wikipedia — Google

CAS Number: 188968-51-6

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) -1.75 -11.08 -77.02 9 15 0 240 588.666 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ITA5-2-E Fibronectin Receptor Alpha (cluster #2 Of 2), Eukaryotic Eukaryotes 14 0.26 Binding ≤ 10μM
ITAV-1-E Vitronectin Receptor Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
ITB5-1-E Integrin Beta-5 (cluster #1 Of 1), Eukaryotic Eukaryotes 2 0.29 Binding ≤ 10μM
Z104292-1-O Integrin Alpha-V/beta-3 (cluster #1 Of 1), Other Other 19 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
ITA5_HUMAN P08648 Fibronectin Receptor Alpha, Human 14 0.26 Binding ≤ 1μM
Z104292 Z104292 Integrin Alpha-V/beta-3 0.6 0.31 Binding ≤ 1μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 0.13 0.33 Binding ≤ 1μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 0.13 0.33 Binding ≤ 1μM
ITA5_HUMAN P08648 Fibronectin Receptor Alpha, Human 14 0.26 Binding ≤ 10μM
Z104292 Z104292 Integrin Alpha-V/beta-3 0.6 0.31 Binding ≤ 10μM
ITB5_HUMAN P18084 Integrin Beta-5, Human 0.13 0.33 Binding ≤ 10μM
ITAV_HUMAN P06756 Vitronectin Receptor Alpha, Human 0.13 0.33 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Cell surface interactions at the vascular wall
Cross-presentation of particulate exogenous antigens (phagosomes)
ECM proteoglycans
Elastic fibre formation
Fibronectin matrix formation
Integrin cell surface interactions
Laminin interactions
Molecules associated with elastic fibres
PECAM1 interactions
Signal transduction by L1
Smooth Muscle Contraction
Syndecan interactions
VEGFA-VEGFR2 Pathway

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

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