Found 2 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XI' and Ligand = 'BDBM304142' Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Coagulation factor XI
(Homo sapiens (Human)) | BDBM304142
(2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydro...)Show SMILES C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1 |r,wU:1.1,wD:5.5,1.0,$;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.44,6.06,;-4.67,4.72,;-6.21,4.72,;-3.33,5.49,;-2,4.72,;-2,3.18,;-.67,2.41,;-.67,.87,;.67,.1,;.67,-1.44,;2,.87,;3.33,.1,;3.33,-1.44,;4.67,-2.21,;6,-1.44,;6,.1,;4.67,.87,;7.34,-2.21,;7.34,-3.75,;8.67,-1.44,;-2,.1,;-3.33,.87,;-4.67,.1,;-4.67,-1.44,;-3.33,-2.21,;-2,-1.44,;-.67,-2.21,;-6,-2.21,;-6,-3.75,;-4.67,-4.52,;-7.34,-4.52,;-7.34,-6.06,;-8.67,-3.75,;-8.67,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-6,.87,;-3.33,2.41,;-4.67,3.18,)| Show InChI InChI=1S/C29H28ClF3N2O5/c1-29(39)12-10-16(11-13-29)14-21(27(36)34-19-5-2-17(3-6-19)28(37)38)23-9-4-18(15-35(23)40)24-20(26(32)33)7-8-22(30)25(24)31/h2-9,15-16,21,26,39H,10-14H2,1H3,(H,34,36)(H,37,38)/t16-,21?,29- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 0.560 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine... |
US Patent US10143681 (2018)
BindingDB Entry DOI: 10.7270/Q2348NG3 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM304142
(2-(1-((4- carboxyphenyl)amino)-3- ((1r,4r)-4-hydro...)Show SMILES C[C@]1(O)CC[C@H](CC(C(=O)Nc2ccc(cc2)C(O)=O)c2ccc(c[n+]2[O-])-c2c(F)c(Cl)ccc2C(F)F)CC1 |r,wU:1.1,wD:5.5,1.0,$;;;;;;;;;;HN;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,(-5.44,6.06,;-4.67,4.72,;-6.21,4.72,;-3.33,5.49,;-2,4.72,;-2,3.18,;-.67,2.41,;-.67,.87,;.67,.1,;.67,-1.44,;2,.87,;3.33,.1,;3.33,-1.44,;4.67,-2.21,;6,-1.44,;6,.1,;4.67,.87,;7.34,-2.21,;7.34,-3.75,;8.67,-1.44,;-2,.1,;-3.33,.87,;-4.67,.1,;-4.67,-1.44,;-3.33,-2.21,;-2,-1.44,;-.67,-2.21,;-6,-2.21,;-6,-3.75,;-4.67,-4.52,;-7.34,-4.52,;-7.34,-6.06,;-8.67,-3.75,;-8.67,-2.21,;-7.34,-1.44,;-7.34,.1,;-8.67,.87,;-6,.87,;-3.33,2.41,;-4.67,3.18,)| Show InChI InChI=1S/C29H28ClF3N2O5/c1-29(39)12-10-16(11-13-29)14-21(27(36)34-19-5-2-17(3-6-19)28(37)38)23-9-4-18(15-35(23)40)24-20(26(32)33)7-8-22(30)25(24)31/h2-9,15-16,21,26,39H,10-14H2,1H3,(H,34,36)(H,37,38)/t16-,21?,29- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| US Patent
| n/a | n/a | 128 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Corp.
US Patent
| Assay Description
The effectiveness of a compound of the present invention as an inhibitor of Coagulation Factor XIa can be determined using a relevant purified serine... |
US Patent US10143681 (2018)
BindingDB Entry DOI: 10.7270/Q2348NG3 |
More data for this
Ligand-Target Pair | |
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