Compile Data Set for Download or QSAR
Found 2 Enz. Inhib. hit(s) with Target = 'Coagulation factor XIII B chain' and Ligand = 'BDBM577483'
TargetCoagulation factor XIII B chain(Rabbit)
Zedira GmbH

US Patent
LigandPNGBDBM577483(US11472838, Compound 5)
Show SMILES COC(=O)\C=C\CC[C@H](NC(=O)c1ccncc1C(O)=O)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](C1CCCCC1)C(N)=O)C(C)(C)C
Show InChI InChI=1S/C42H59N7O11/c1-42(2,3)34(48-37(54)29(17-11-12-18-31(51)60-4)45-36(53)27-19-20-44-22-28(27)41(58)59)40(57)49-23-26(50)21-30(49)38(55)47-33(25-15-9-6-10-16-25)39(56)46-32(35(43)52)24-13-7-5-8-14-24/h12,18-20,22,24-25,29-30,32-34H,5-11,13-17,21,23H2,1-4H3,(H2,43,52)(H,45,53)(H,46,56)(H,47,55)(H,48,54)(H,58,59)/b18-12+/t29-,30-,32-,33-,34+/m0/s1
Affinity DataIC50: 7nMAssay Description:The most relevant off-targets are the transglutaminase isoenzymes especially tissue transglutaminase (TG2) because the enzyme is ubiquitously express...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid
TargetCoagulation factor XIII B chain(Rabbit)
Zedira GmbH

US Patent
LigandPNGBDBM577483(US11472838, Compound 5)
Show SMILES COC(=O)\C=C\CC[C@H](NC(=O)c1ccncc1C(O)=O)C(=O)N[C@H](C(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](C1CCCCC1)C(N)=O)C(C)(C)C
Show InChI InChI=1S/C42H59N7O11/c1-42(2,3)34(48-37(54)29(17-11-12-18-31(51)60-4)45-36(53)27-19-20-44-22-28(27)41(58)59)40(57)49-23-26(50)21-30(49)38(55)47-33(25-15-9-6-10-16-25)39(56)46-32(35(43)52)24-13-7-5-8-14-24/h12,18-20,22,24-25,29-30,32-34H,5-11,13-17,21,23H2,1-4H3,(H2,43,52)(H,45,53)(H,46,56)(H,47,55)(H,48,54)(H,58,59)/b18-12+/t29-,30-,32-,33-,34+/m0/s1
Affinity DataIC50: 20nMAssay Description:FXIIIa activity has been determined using substrate A101 (Zedira GmbH, Darmstadt, Germany), which is based on the N-terminal dodecapeptide of α2...More data for this Ligand-Target Pair
Ligand InfoPC cidPC sid