Ligand
Ligand Name:   Clavatadine A
Ligand Type:   non-polymer
Ligand ID:   COVPDB954 PubChem:   24881875
Synonym(s):  
  •   chembl521739
  • bdbm50271071
  • nsc798160
  • nsc-798160
  • (2,4-dibromo-3-{[(4-carbamimidamidobutyl)carbamoyl]oxy}-6-hydroxyphenyl)acetic acid
  • 1640972-65-1
show 5 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL521739
Canonical SMILES:   NC(=N)NCCCCNC(=O)Oc1c(Br)cc(O)c(CC(O)=O)c1Br
Standard InChI:   InChI=1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19)
Molecular Formula:   C14H18Br2N4O5 Mol. Weight:   479.9644 logP:   1.89597
HBD:   6 HBA:   5
#Rotatable Bonds:   8 TPSA:   157.76

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) 3BG8 INH IC50 : 1300 nM PDBBind SHOW