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Ligand Name: (-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE | ||
HET ID: XMA | PubChem: 446331 | |
DrugBank: - | ChEMBL: CHEMBL1236823 | |
Canonical SMILES: COC[C@]12CN(CC(=O)N2CC2(O1)CCN(CC2)c1ccncc1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl | ||
Standard InChI: InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1 | ||
Molecular Formula: C27H29ClN4O5S | Mol. Weight: 557.061 | Heavy Atoms: 38 |
Charge: 0 | Is Chiral: True | logP: 4.1548 |
HBD: 0 | HBA: 9 | TPSA: 100.66 |
#Bonds: 43 | #Rotatable Bonds: 5 | Shape Complexity: 0.4074074 |
Stereocomplexity: 0.037037037 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | Binding Affinity | Binding Database | Complex Card |
Coagulation factor X | P00742 (FA10_HUMAN) | Homo sapiens | 1IOE |
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