Ligand

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Ligand Name:   3-[(3~{a}~{S},4~{R},8~{a}~{S},8~{b}~{R})-4-[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]-1,3-bis(oxidanylidene)-4,6,7,8,8~{a},8~{b}-hexahydro-3~{a}~{H}-pyrrolo[3,4-a]pyrrolizin-2-yl]propyl-trimethyl-azanium
HET ID:   BI7 PubChem:   25113610
DrugBank:   - ChEMBL:   CHEMBL1626802
Canonical SMILES:   O=C1N(CCC[N+](C)(C)C)C(=O)[C@@H]2[C@H]1[C@H](c1noc(c1)c1ccc(s1)Cl)N1[C@H]2CCC1
Standard InChI:   InChI=1S/C22H28ClN4O3S/c1-27(2,3)11-5-10-26-21(28)18-14-6-4-9-25(14)20(19(18)22(26)29)13-12-15(30-24-13)16-7-8-17(23)31-16/h7-8,12,14,18-20H,4-6,9-11H2,1-3H3/q+1/t14-,18-,19-,20-/m0/s1
Molecular Formula:   C22H28ClN4O3S+ Mol. Weight:   464.00073 Heavy Atoms:   31
Charge:   1 Is Chiral:   True logP:   3.1489
HBD:   0 HBA:   7 TPSA:   94.89
#Bonds:   39 #Rotatable Bonds:   6 Shape Complexity:   0.59090906
Stereocomplexity:   0.22727273
Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID Binding Affinity Binding Database Complex Card
Coagulation factor X P00742 (FA10_HUMAN) Homo sapiens 2JKH Ki : 9.0 nM, Ki : 9.0 nM Binding MOAD SHOW