Ligand
Ligand Name:   2-(2-(3,4-DICHLOROPHENYL)-5-(ISOPROPYLAMINO)-6-OXOPYRIMIDIN-1(6H)-YL)-N-((S)-1-OXO-1-(THIAZOL-2-YL)-5-GUANIDINOPENTAN-2-YL)ACETAMIDE
Ligand Type:   non-polymer
Ligand ID:   COVPDB290 PubChem:   6857695
Synonym(s):  
  •   q27456170
  • n-[(1s)-4-carbamimidamido-1-(1,3-thiazol-2-ylcarbonyl)butyl]-2-[2-(3,4-dichlorophenyl)-5-[(1-methylethyl)amino]-6-oxopyrimidin-1(6h)-yl]acetamide
show 1 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL1230456
Canonical SMILES:   CC(C)Nc1cnc(-c2ccc(Cl)c(Cl)c2)n(CC(=O)N[C@@H](CCCNC(N)=N)C(=O)c2nccs2)c1=O
Standard InChI:   InChI=1S/C24H28Cl2N8O3S/c1-13(2)32-18-11-31-21(14-5-6-15(25)16(26)10-14)34(23(18)37)12-19(35)33-17(4-3-7-30-24(27)28)20(36)22-29-8-9-38-22/h5-6,8-11,13,17,32H,3-4,7,12H2,1-2H3,(H,33,35)(H4,27,28,30)/t17-/m0/s1
Molecular Formula:   C24H28Cl2N8O3S Mol. Weight:   578.1382 logP:   3.12487
HBD:   5 HBA:   9
#Rotatable Bonds:   12 TPSA:   167.88

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) 1ZSL 624
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