| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 24th, 2005 | 26 | Yes |
Popular Name: Orbofiban Orbofiban
Find On: PubMed — Wikipedia — Google
CAS Numbers: 163250-90-6 , 165800-05-5
(S)-Ethyl 3-(3-(1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl)ureido)propanoate
165800-05-5; D05267; Orbofiban acetate (USAN)
| 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) | -0.50 | -5.37 | -56.05 | 6 | 9 | 1 | 139 | 362.41 | 8 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| ITA2B-1-E | Integrin Alpha-IIb (cluster #1 Of 1), Eukaryotic | Eukaryotes | 68 | 0.39 | Binding ≤ 10μM |
| ITB3-1-E | Integrin Beta-3 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 68 | 0.39 | Binding ≤ 10μM |
| ITA2B-1-E | Integrin Alpha-IIb (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.38 | Functional ≤ 10μM |
| ITB3-1-E | Integrin Beta-3 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 80 | 0.38 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 1), Other | Other | 362 | 0.35 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50587 | Z50587 | Homo Sapiens | 137 | 0.37 | Binding ≤ 1μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 137 | 0.37 | Binding ≤ 1μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 137 | 0.37 | Binding ≤ 1μM |
| Z50587 | Z50587 | Homo Sapiens | 137 | 0.37 | Binding ≤ 10μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 137 | 0.37 | Binding ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 137 | 0.37 | Binding ≤ 10μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 130 | 0.37 | Functional ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 130 | 0.37 | Functional ≤ 10μM |
| 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 |
