Ligand
Ligand Name:   4-Methyl-pentanoic acid {1-[4-guanidino-1-(thiazole-2-carbonyl)-butylcarbamoyl]-2-methyl-propyl}-amide
Ligand Type:   non-polymer
Ligand ID:   COVPDB429 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   CC(C)CCC(=O)N[C@H](C(C)C)C(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1
Standard InChI:   InChI=1S/C20H34N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16H,5-9H2,1-4H3,(H,25,29)(H,26,27)(H4,21,22,24)/t14-,16-/m1/s1
Molecular Formula:   C20H34N6O3S Mol. Weight:   438.2413 logP:   1.65087
HBD:   5 HBA:   6
#Rotatable Bonds:   13 TPSA:   150.06

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Coagulation factor XI P03951 (FA11_HUMAN) Homo sapiens (Human) 1ZPB 995 IC50 : 850 nM PDBBind SHOW