Found 1064 hits with Last Name = 'arunachalam' and Initial = 'p' 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 |
|---|
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM412734
(N-(3-fluoropyridin-4-yl)-2-(6-methylpyridin-2-yl)-...)Show InChI InChI=1S/C17H13FN6/c1-10-3-2-4-14(21-10)17-23-15-11(5-8-20-15)16(24-17)22-13-6-7-19-9-12(13)18/h2-9H,1H3,(H2,19,20,22,23,24) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet 
| Purchase
UniChem
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay |
Bioorg Med Chem 26: 1026-1034 (2018)
Article DOI: 10.1016/j.bmc.2018.01.014
BindingDB Entry DOI: 10.7270/Q27M0BHV |
More data for this
Ligand-Target Pair | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM50454871
(CHEMBL4209835)Show InChI InChI=1S/C16H12FN7/c1-9-3-2-4-12(21-9)14-23-15-13(19-8-20-15)16(24-14)22-11-5-6-18-7-10(11)17/h2-8H,1H3,(H2,18,19,20,22,23,24) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay |
Bioorg Med Chem 26: 1026-1034 (2018)
Article DOI: 10.1016/j.bmc.2018.01.014
BindingDB Entry DOI: 10.7270/Q27M0BHV |
More data for this
Ligand-Target Pair | |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM412755
(N-(4-((2-(6-(trifluoromethyl)pyridin-2-yl)-7H-pyrr...)Show SMILES CC(=O)Nc1cc(Nc2nc(nc3[nH]ccc23)-c2cccc(n2)C(F)(F)F)ccn1 Show InChI InChI=1S/C19H14F3N7O/c1-10(30)25-15-9-11(5-7-23-15)26-17-12-6-8-24-16(12)28-18(29-17)13-3-2-4-14(27-13)19(20,21)22/h2-9H,1H3,(H3,23,24,25,26,28,29,30) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay |
Bioorg Med Chem 26: 1026-1034 (2018)
Article DOI: 10.1016/j.bmc.2018.01.014
BindingDB Entry DOI: 10.7270/Q27M0BHV |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50448583
(CHEMBL3127491)Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r| Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
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PDB
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| PDB
Article
PubMed
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
TGF-beta receptor type-1
(Homo sapiens (Human)) | BDBM412745
(N-(3-fluoropyridin-4-yl)-2-(6-(trifluoromethyl)pyr...)Show SMILES Fc1cnccc1Nc1nc(nc2[nH]ccc12)-c1cccc(n1)C(F)(F)F Show InChI InChI=1S/C17H10F4N6/c18-10-8-22-6-5-11(10)25-15-9-4-7-23-14(9)26-16(27-15)12-2-1-3-13(24-12)17(19,20)21/h1-8H,(H2,22,23,25,26,27) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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| Purchase
MCE
PDB
UniChem
| PDB
Article
PubMed
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb Company
Curated by ChEMBL
| Assay Description
Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay |
Bioorg Med Chem 26: 1026-1034 (2018)
Article DOI: 10.1016/j.bmc.2018.01.014
BindingDB Entry DOI: 10.7270/Q27M0BHV |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032873
(CHEMBL3355684)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)| Show InChI InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032874
(CHEMBL3355683)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)| Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032874
(CHEMBL3355683)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)| Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis at 37 degC by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032873
(CHEMBL3355684)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(38,-31.47,;39.32,-32.23,;39.32,-33.76,;40.64,-31.46,;41.96,-32.23,;40.64,-29.94,;41.95,-30.68,;15.71,-45.09,;16.47,-43.75,;18.01,-43.75,;18.79,-45.09,;20.33,-45.09,;21.09,-43.75,;20.33,-42.42,;18.79,-42.42,;22.63,-43.75,;23.41,-45.09,;23.41,-42.42,;24.95,-42.42,;25.71,-43.75,;27.25,-43.75,;28.03,-42.42,;29.57,-42.42,;30.33,-43.75,;29.57,-45.09,;28.03,-45.09,;25.71,-41.09,;25.09,-39.68,;26.23,-38.65,;27.56,-39.42,;28.97,-38.79,;27.24,-40.93,;26.07,-37.12,;27.32,-36.22,;27.16,-34.69,;25.75,-34.05,;25.27,-32.59,;26.18,-31.34,;23.73,-32.59,;23.25,-34.05,;24.5,-34.96,;24.66,-36.49,)| Show InChI InChI=1S/C26H30FN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
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| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50448583
(CHEMBL3127491)Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r| Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
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| Purchase
CHEMBL
MCE
PC cid
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Similars
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PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032876
(CHEMBL3355681)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)| Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032875
(CHEMBL3355682)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(39.15,-34.6,;40.47,-35.36,;40.47,-36.89,;41.79,-34.6,;43.11,-35.36,;41.79,-33.07,;43.11,-33.82,;26.66,-34.02,;27.43,-35.36,;26.66,-36.68,;25.12,-36.68,;24.35,-38.02,;25.12,-39.35,;26.66,-39.35,;27.43,-38.02,;24.35,-40.69,;22.81,-40.69,;25.12,-42.02,;24.35,-43.36,;22.81,-43.36,;22.04,-44.69,;22.81,-46.02,;22.04,-47.35,;20.5,-47.35,;19.73,-46.02,;20.5,-44.69,;25.12,-44.69,;26.65,-44.85,;26.97,-46.36,;25.64,-47.13,;24.49,-46.1,;28.38,-46.98,;28.54,-48.51,;29.95,-49.15,;31.19,-48.24,;32.7,-48.56,;33.32,-49.96,;33.47,-47.22,;32.44,-46.08,;31.03,-46.71,;29.63,-46.08,)| Show InChI InChI=1S/C26H31N7O.C2HF3O2/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28;3-2(4,5)1(6)7/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33);(H,6,7)/t17-,18-,22-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
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| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032877
(CHEMBL3355680)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)| Show InChI InChI=1S/C26H30ClN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
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| 4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032874
(CHEMBL3355683)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)| Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032876
(CHEMBL3355681)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)| Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032878
(CHEMBL3355679)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Br)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;26.66,-26.41,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;32.92,-23.01,;33.83,-24.25,;33.55,-21.6,)| Show InChI InChI=1S/C26H30BrN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032877
(CHEMBL3355680)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)| Show InChI InChI=1S/C26H30ClN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Trypsin
(Homo sapiens (Human)) | BDBM50032874
(CHEMBL3355683)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Cl)[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(34.53,-30.97,;35.85,-31.73,;35.85,-33.26,;37.17,-30.97,;38.49,-31.73,;37.17,-29.44,;38.49,-30.19,;15.69,-45.08,;16.46,-43.74,;18,-43.74,;18.77,-45.08,;20.31,-45.08,;21.08,-43.74,;20.31,-42.42,;18.77,-42.42,;22.62,-43.74,;23.39,-45.08,;23.39,-42.42,;24.93,-42.42,;25.7,-43.74,;27.24,-43.74,;28.01,-42.42,;29.55,-42.42,;30.32,-43.74,;29.55,-45.08,;28.01,-45.08,;25.7,-41.08,;25.07,-39.67,;26.21,-38.64,;27.55,-39.42,;28.96,-38.78,;27.23,-40.92,;26.05,-37.11,;27.3,-36.21,;27.14,-34.68,;25.73,-34.05,;25.26,-32.58,;26.16,-31.33,;23.72,-32.58,;23.24,-34.05,;24.49,-34.96,;24.65,-36.49,)| Show InChI InChI=1S/C26H30ClN7O.C2HF3O2/c27-23-22(18-10-11-19-20(13-18)33-34-24(19)29)31-25(32-23)21(12-15-4-2-1-3-5-15)30-26(35)17-8-6-16(14-28)7-9-17;3-2(4,5)1(6)7/h1-5,10-11,13,16-17,21H,6-9,12,14,28H2,(H,30,35)(H,31,32)(H3,29,33,34);(H,6,7)/t16-,17-,21-;/m0./s1 | PDB
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| 23 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation trypsin using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032858
(CHEMBL3355670)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(24.17,-9.75,;25.51,-10.52,;25.51,-12.06,;26.84,-9.75,;28.17,-10.52,;28.17,-8.96,;26.84,-8.21,;8.49,-17.32,;9.81,-18.09,;11.15,-17.33,;12.49,-18.1,;13.83,-17.34,;13.83,-15.79,;12.5,-15.03,;11.16,-15.79,;15.16,-15.02,;15.16,-13.48,;16.49,-15.79,;17.83,-15.02,;17.83,-13.48,;19.16,-12.71,;20.49,-13.49,;21.83,-12.72,;21.83,-11.18,;20.49,-10.41,;19.16,-11.18,;19.16,-15.79,;20.56,-15.17,;21.59,-16.31,;20.82,-17.65,;19.32,-17.32,;23.12,-16.15,;23.74,-14.75,;25.27,-14.59,;26.18,-15.83,;25.55,-17.24,;24.02,-17.4,;27.71,-15.67,;28.62,-16.91,;28.34,-14.26,)| Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32;3-2(4,5)1(6)7/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,21-,22-;/m0./s1 | PDB
MMDB
Reactome pathway
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MMDB
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PDB
UniChem
Patents
Similars
| Article
PubMed
| 30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032878
(CHEMBL3355679)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(Br)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;26.66,-26.41,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;32.92,-23.01,;33.83,-24.25,;33.55,-21.6,)| Show InChI InChI=1S/C26H30BrN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
UniProtKB/SwissProt
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| 45 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032875
(CHEMBL3355682)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc2c(N)n[nH]c2c1 |r,wU:12.14,wD:9.7,18.17,(39.15,-34.6,;40.47,-35.36,;40.47,-36.89,;41.79,-34.6,;43.11,-35.36,;41.79,-33.07,;43.11,-33.82,;26.66,-34.02,;27.43,-35.36,;26.66,-36.68,;25.12,-36.68,;24.35,-38.02,;25.12,-39.35,;26.66,-39.35,;27.43,-38.02,;24.35,-40.69,;22.81,-40.69,;25.12,-42.02,;24.35,-43.36,;22.81,-43.36,;22.04,-44.69,;22.81,-46.02,;22.04,-47.35,;20.5,-47.35,;19.73,-46.02,;20.5,-44.69,;25.12,-44.69,;26.65,-44.85,;26.97,-46.36,;25.64,-47.13,;24.49,-46.1,;28.38,-46.98,;28.54,-48.51,;29.95,-49.15,;31.19,-48.24,;32.7,-48.56,;33.32,-49.96,;33.47,-47.22,;32.44,-46.08,;31.03,-46.71,;29.63,-46.08,)| Show InChI InChI=1S/C26H31N7O.C2HF3O2/c27-14-17-6-8-18(9-7-17)26(34)31-22(12-16-4-2-1-3-5-16)25-29-15-23(30-25)19-10-11-20-21(13-19)32-33-24(20)28;3-2(4,5)1(6)7/h1-5,10-11,13,15,17-18,22H,6-9,12,14,27H2,(H,29,30)(H,31,34)(H3,28,32,33);(H,6,7)/t17-,18-,22-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032858
(CHEMBL3355670)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(24.17,-9.75,;25.51,-10.52,;25.51,-12.06,;26.84,-9.75,;28.17,-10.52,;28.17,-8.96,;26.84,-8.21,;8.49,-17.32,;9.81,-18.09,;11.15,-17.33,;12.49,-18.1,;13.83,-17.34,;13.83,-15.79,;12.5,-15.03,;11.16,-15.79,;15.16,-15.02,;15.16,-13.48,;16.49,-15.79,;17.83,-15.02,;17.83,-13.48,;19.16,-12.71,;20.49,-13.49,;21.83,-12.72,;21.83,-11.18,;20.49,-10.41,;19.16,-11.18,;19.16,-15.79,;20.56,-15.17,;21.59,-16.31,;20.82,-17.65,;19.32,-17.32,;23.12,-16.15,;23.74,-14.75,;25.27,-14.59,;26.18,-15.83,;25.55,-17.24,;24.02,-17.4,;27.71,-15.67,;28.62,-16.91,;28.34,-14.26,)| Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-6-8-21(9-7-18)26(33)31-22(14-17-4-2-1-3-5-17)25-29-16-23(30-25)19-10-12-20(13-11-19)24(28)32;3-2(4,5)1(6)7/h1-5,10-13,16,18,21-22H,6-9,14-15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,21-,22-;/m0./s1 | PDB
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| CHEMBL
MMDB
PC cid
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PDB
UniChem
Patents
Similars
| Article
PubMed
| 60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032866
(CHEMBL3355664)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccccc1 |r,wU:18.18,12.14,wD:9.7,(25.97,-5.14,;27.3,-5.91,;27.3,-7.45,;28.64,-5.14,;29.97,-5.91,;29.96,-4.35,;28.64,-3.6,;10.28,-12.71,;11.61,-13.48,;12.94,-12.72,;14.28,-13.49,;15.62,-12.73,;15.62,-11.18,;14.29,-10.41,;12.95,-11.18,;16.95,-10.41,;16.95,-8.87,;18.28,-11.18,;19.62,-10.41,;19.62,-8.87,;20.96,-8.1,;22.29,-8.88,;23.62,-8.11,;23.62,-6.57,;22.28,-5.8,;20.95,-6.57,;20.95,-11.18,;22.36,-10.56,;23.39,-11.7,;22.62,-13.04,;21.11,-12.71,;24.92,-11.54,;25.54,-10.13,;27.06,-9.97,;27.98,-11.22,;27.35,-12.63,;25.82,-12.79,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032883
(CHEMBL3355674)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(O)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)| Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)31-23(14-18-4-2-1-3-5-18)26-29-17-24(30-26)21-10-6-19(7-11-21)15-25(32)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t20-,22-,23-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032885
(CHEMBL3355672)Show SMILES OC(=O)C(F)(F)F.CNC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:22.23,33.34,wD:36.38,(24.46,-10.74,;25.79,-11.51,;25.79,-13.05,;27.12,-10.74,;28.46,-11.51,;28.45,-9.95,;27.12,-9.2,;27.89,-18.72,;28.51,-17.31,;27.6,-16.07,;28.22,-14.66,;26.07,-16.23,;25.15,-14.99,;23.63,-15.15,;23.01,-16.56,;23.91,-17.8,;25.44,-17.64,;21.48,-16.71,;20.71,-18.05,;19.21,-17.73,;19.05,-16.2,;20.45,-15.57,;17.72,-15.43,;17.72,-13.89,;19.05,-13.12,;20.38,-13.89,;21.72,-13.12,;21.72,-11.58,;20.37,-10.81,;19.05,-11.58,;16.38,-16.2,;15.05,-15.43,;15.05,-13.89,;13.72,-16.2,;13.72,-17.74,;12.38,-18.51,;11.04,-17.73,;9.7,-18.5,;8.38,-17.72,;11.05,-16.19,;12.39,-15.43,)| Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,22-,23-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032865
(CHEMBL3355665)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C#N |r,wU:18.18,12.14,wD:9.7,(25.97,-5.14,;27.3,-5.91,;27.3,-7.45,;28.64,-5.14,;29.97,-5.91,;29.96,-4.35,;28.64,-3.6,;10.28,-12.71,;11.61,-13.48,;12.94,-12.72,;14.28,-13.49,;15.62,-12.73,;15.62,-11.18,;14.29,-10.41,;12.95,-11.18,;16.95,-10.41,;16.95,-8.87,;18.28,-11.18,;19.62,-10.41,;19.62,-8.87,;20.96,-8.1,;22.29,-8.88,;23.62,-8.11,;23.62,-6.57,;22.28,-5.8,;20.95,-6.57,;20.95,-11.18,;22.36,-10.56,;23.39,-11.7,;22.62,-13.04,;21.11,-12.71,;24.92,-11.54,;25.54,-10.13,;27.06,-9.97,;27.98,-11.22,;27.35,-12.63,;25.82,-12.79,;29.5,-11.05,;31.03,-10.89,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032880
(CHEMBL3355677)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(O)=O)c1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;31.67,-25.83,;31.04,-27.24,;29.51,-27.41,;31.95,-28.49,;29.23,-24.74,)| Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19-,21-,23-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 275 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032866
(CHEMBL3355664)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccccc1 |r,wU:18.18,12.14,wD:9.7,(25.97,-5.14,;27.3,-5.91,;27.3,-7.45,;28.64,-5.14,;29.97,-5.91,;29.96,-4.35,;28.64,-3.6,;10.28,-12.71,;11.61,-13.48,;12.94,-12.72,;14.28,-13.49,;15.62,-12.73,;15.62,-11.18,;14.29,-10.41,;12.95,-11.18,;16.95,-10.41,;16.95,-8.87,;18.28,-11.18,;19.62,-10.41,;19.62,-8.87,;20.96,-8.1,;22.29,-8.88,;23.62,-8.11,;23.62,-6.57,;22.28,-5.8,;20.95,-6.57,;20.95,-11.18,;22.36,-10.56,;23.39,-11.7,;22.62,-13.04,;21.11,-12.71,;24.92,-11.54,;25.54,-10.13,;27.06,-9.97,;27.98,-11.22,;27.35,-12.63,;25.82,-12.79,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50448583
(CHEMBL3127491)Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r| Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032885
(CHEMBL3355672)Show SMILES OC(=O)C(F)(F)F.CNC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:22.23,33.34,wD:36.38,(24.46,-10.74,;25.79,-11.51,;25.79,-13.05,;27.12,-10.74,;28.46,-11.51,;28.45,-9.95,;27.12,-9.2,;27.89,-18.72,;28.51,-17.31,;27.6,-16.07,;28.22,-14.66,;26.07,-16.23,;25.15,-14.99,;23.63,-15.15,;23.01,-16.56,;23.91,-17.8,;25.44,-17.64,;21.48,-16.71,;20.71,-18.05,;19.21,-17.73,;19.05,-16.2,;20.45,-15.57,;17.72,-15.43,;17.72,-13.89,;19.05,-13.12,;20.38,-13.89,;21.72,-13.12,;21.72,-11.58,;20.37,-10.81,;19.05,-11.58,;16.38,-16.2,;15.05,-15.43,;15.05,-13.89,;13.72,-16.2,;13.72,-17.74,;12.38,-18.51,;11.04,-17.73,;9.7,-18.5,;8.38,-17.72,;11.05,-16.19,;12.39,-15.43,)| Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c1-29-26(33)21-13-11-20(12-14-21)24-17-30-25(31-24)23(15-18-5-3-2-4-6-18)32-27(34)22-9-7-19(16-28)8-10-22;3-2(4,5)1(6)7/h2-6,11-14,17,19,22-23H,7-10,15-16,28H2,1H3,(H,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,22-,23-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032882
(CHEMBL3355675)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(N)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)| Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)32-23(14-18-4-2-1-3-5-18)26-30-17-24(31-26)21-10-6-19(7-11-21)15-25(29)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t20-,22-,23-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032863
(CHEMBL3355667)Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:24.25,35.36,wD:38.40,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;33.41,-13.3,;31.88,-13.47,;30.97,-12.23,;29.44,-12.41,;28.82,-13.82,;28.53,-11.17,;27,-11.34,;26.09,-10.1,;24.56,-10.26,;23.94,-11.67,;24.84,-12.91,;26.37,-12.75,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;19.98,-11.31,;21.38,-10.68,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;17.31,-11.31,;15.98,-10.54,;15.98,-9,;14.64,-11.31,;14.65,-12.85,;13.31,-13.62,;11.97,-12.84,;10.63,-13.61,;9.31,-12.83,;11.98,-11.3,;13.32,-10.54,)| Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-21-8-12-23(13-9-21)26-19-31-28(32-26)25(16-20-6-4-3-5-7-20)33-29(35)24-14-10-22(18-30)11-15-24;3-2(4,5)1(6)7/h3-9,12-13,19,22,24-25H,2,10-11,14-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t22-,24-,25-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 495 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032879
(CHEMBL3355678)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(N)=O)c1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;31.67,-25.83,;31.04,-27.24,;29.51,-27.41,;31.95,-28.49,;29.23,-24.74,)| Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)32-23(14-18-5-2-1-3-6-18)26-30-17-24(31-26)22-8-4-7-20(13-22)15-25(29)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t19-,21-,23-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 545 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032886
(CHEMBL3355671)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C(O)=O |r,wU:18.18,12.14,wD:9.7,(24.46,-10.74,;25.79,-11.51,;25.79,-13.05,;27.12,-10.74,;28.46,-11.51,;28.45,-9.95,;27.12,-9.2,;8.38,-17.72,;9.7,-18.5,;11.04,-17.73,;12.38,-18.51,;13.72,-17.74,;13.72,-16.2,;12.39,-15.43,;11.05,-16.19,;15.05,-15.43,;15.05,-13.89,;16.38,-16.2,;17.72,-15.43,;17.72,-13.89,;19.05,-13.12,;20.38,-13.89,;21.72,-13.12,;21.72,-11.58,;20.37,-10.81,;19.05,-11.58,;19.05,-16.2,;20.45,-15.57,;21.48,-16.71,;20.71,-18.05,;19.21,-17.73,;23.01,-16.56,;23.63,-15.15,;25.15,-14.99,;26.07,-16.23,;25.44,-17.64,;23.91,-17.8,;27.6,-16.07,;28.51,-17.31,;28.22,-14.66,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor VII
(Homo sapiens (Human)) | BDBM50448583
(CHEMBL3127491)Show SMILES CC(C)CC(=O)Nc1cc(cc(c1)-c1ccc(cc1C(O)=O)C(N)=O)[C@@H]1C[C@](C)(c2ccccc2)c2cc(ccc2N1)C(N)=N |r| Show InChI InChI=1S/C36H37N5O4/c1-20(2)13-32(42)40-26-15-23(27-11-9-22(34(39)43)17-28(27)35(44)45)14-24(16-26)31-19-36(3,25-7-5-4-6-8-25)29-18-21(33(37)38)10-12-30(29)41-31/h4-12,14-18,20,31,41H,13,19H2,1-3H3,(H3,37,38)(H2,39,43)(H,40,42)(H,44,45)/t31-,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
PDB
UniChem
Similars
| Article
PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 7a using H-(D)-Ile-Pro-Arg-pNA as substrate by spectrophotometric analysis |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032860
(CHEMBL3355669)Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1cccc(c1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:24.25,35.36,wD:38.40,(24.99,-5.26,;26.32,-6.03,;26.32,-7.58,;27.66,-5.26,;28.99,-6.03,;28.98,-4.47,;27.66,-3.72,;27.86,-19.29,;26.95,-18.05,;27.57,-16.64,;26.66,-15.4,;25.13,-15.56,;27.28,-13.99,;26.37,-12.75,;27,-11.34,;26.08,-10.1,;24.56,-10.26,;23.94,-11.66,;24.84,-12.91,;22.41,-11.82,;21.64,-13.16,;20.13,-12.83,;19.98,-11.31,;21.38,-10.68,;18.64,-10.54,;18.64,-9,;19.98,-8.23,;21.31,-9,;22.64,-8.23,;22.65,-6.69,;21.3,-5.92,;19.97,-6.69,;17.31,-11.3,;15.97,-10.53,;15.97,-8.99,;14.64,-11.3,;14.65,-12.85,;13.31,-13.61,;11.97,-12.84,;10.63,-13.6,;9.3,-12.83,;11.97,-11.3,;13.31,-10.54,)| Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-22-9-6-10-24(15-22)26-19-31-28(32-26)25(16-20-7-4-3-5-8-20)33-29(35)23-13-11-21(18-30)12-14-23;3-2(4,5)1(6)7/h3-10,15,19,21,23,25H,2,11-14,16-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t21-,23-,25-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| 630 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032883
(CHEMBL3355674)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(O)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)| Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)31-23(14-18-4-2-1-3-5-18)26-29-17-24(30-26)21-10-6-19(7-11-21)15-25(32)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t20-,22-,23-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 765 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032864
(CHEMBL3355666)Show SMILES OC(=O)C(F)(F)F.COC(=O)c1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:22.23,33.34,wD:36.38,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;28.82,-13.82,;29.44,-12.41,;28.53,-11.17,;29.14,-9.77,;27,-11.34,;26.09,-10.1,;24.56,-10.26,;23.94,-11.67,;24.84,-12.91,;26.37,-12.75,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;19.98,-11.31,;21.38,-10.68,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;17.31,-11.31,;15.98,-10.54,;15.98,-9,;14.64,-11.31,;14.65,-12.85,;13.31,-13.62,;11.97,-12.84,;10.63,-13.61,;9.31,-12.83,;11.98,-11.3,;13.32,-10.54,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032881
(CHEMBL3355676)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;31.67,-25.83,;31.04,-27.24,;33.2,-25.67,)| Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,19-,22-;/m0./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 910 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032880
(CHEMBL3355677)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(CC(O)=O)c1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;31.67,-25.83,;31.04,-27.24,;29.51,-27.41,;31.95,-28.49,;29.23,-24.74,)| Show InChI InChI=1S/C27H32N4O3.C2HF3O2/c28-16-19-9-11-21(12-10-19)27(34)31-23(14-18-5-2-1-3-6-18)26-29-17-24(30-26)22-8-4-7-20(13-22)15-25(32)33;3-2(4,5)1(6)7/h1-8,13,17,19,21,23H,9-12,14-16,28H2,(H,29,30)(H,31,34)(H,32,33);(H,6,7)/t19-,21-,23-;/m0./s1 | PDB
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| 920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032865
(CHEMBL3355665)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)C#N |r,wU:18.18,12.14,wD:9.7,(25.97,-5.14,;27.3,-5.91,;27.3,-7.45,;28.64,-5.14,;29.97,-5.91,;29.96,-4.35,;28.64,-3.6,;10.28,-12.71,;11.61,-13.48,;12.94,-12.72,;14.28,-13.49,;15.62,-12.73,;15.62,-11.18,;14.29,-10.41,;12.95,-11.18,;16.95,-10.41,;16.95,-8.87,;18.28,-11.18,;19.62,-10.41,;19.62,-8.87,;20.96,-8.1,;22.29,-8.88,;23.62,-8.11,;23.62,-6.57,;22.28,-5.8,;20.95,-6.57,;20.95,-11.18,;22.36,-10.56,;23.39,-11.7,;22.62,-13.04,;21.11,-12.71,;24.92,-11.54,;25.54,-10.13,;27.06,-9.97,;27.98,-11.22,;27.35,-12.63,;25.82,-12.79,;29.5,-11.05,;31.03,-10.89,)| | PDB
UniProtKB/SwissProt
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| CHEMBL
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| 940 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032871
(CHEMBL3355686)Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(n[nH]1)-c1ccccc1 |r,wU:5.8,wD:11.11,2.1,(31.04,-42.98,;29.71,-43.75,;28.38,-42.98,;28.38,-41.44,;27.04,-40.67,;25.71,-41.44,;25.71,-42.98,;27.04,-43.75,;24.37,-40.67,;24.37,-39.13,;23.04,-41.44,;21.7,-40.67,;21.7,-39.13,;20.37,-38.36,;19.04,-39.13,;17.71,-38.36,;17.71,-36.82,;19.04,-36.05,;20.37,-36.82,;20.41,-41.51,;18.98,-40.96,;18.01,-42.15,;18.84,-43.44,;20.33,-43.05,;16.47,-42.07,;15.63,-43.36,;14.09,-43.28,;13.4,-41.91,;14.23,-40.62,;15.77,-40.7,)| Show InChI InChI=1S/C24H29N5O/c25-16-18-11-13-20(14-12-18)24(30)26-21(15-17-7-3-1-4-8-17)23-27-22(28-29-23)19-9-5-2-6-10-19/h1-10,18,20-21H,11-16,25H2,(H,26,30)(H,27,28,29)/t18-,20-,21-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 980 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032881
(CHEMBL3355676)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.78,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.36,-24.67,;17.7,-25.45,;19.04,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.07,;27.03,-18.52,;25.69,-17.75,;24.36,-18.53,;24.36,-23.14,;25.77,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.39,-23.18,;30.76,-24.58,;29.23,-24.74,;31.67,-25.83,;31.04,-27.24,;33.2,-25.67,)| Show InChI InChI=1S/C26H31N5O2.C2HF3O2/c27-15-18-9-11-19(12-10-18)26(33)31-22(13-17-5-2-1-3-6-17)25-29-16-23(30-25)20-7-4-8-21(14-20)24(28)32;3-2(4,5)1(6)7/h1-8,14,16,18-19,22H,9-13,15,27H2,(H2,28,32)(H,29,30)(H,31,33);(H,6,7)/t18-,19-,22-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032862
(CHEMBL3355668)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C#N |r,wU:18.18,12.14,wD:9.7,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;9.31,-12.83,;10.63,-13.61,;11.97,-12.84,;13.31,-13.62,;14.65,-12.85,;14.64,-11.31,;13.32,-10.54,;11.98,-11.3,;15.98,-10.54,;15.98,-9,;17.31,-11.31,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;19.98,-11.31,;21.38,-10.68,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;23.94,-11.67,;24.56,-10.26,;26.09,-10.1,;27,-11.34,;26.37,-12.75,;24.84,-12.91,;27.28,-13.99,;28.19,-15.23,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032862
(CHEMBL3355668)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1cccc(c1)C#N |r,wU:18.18,12.14,wD:9.7,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;9.31,-12.83,;10.63,-13.61,;11.97,-12.84,;13.31,-13.62,;14.65,-12.85,;14.64,-11.31,;13.32,-10.54,;11.98,-11.3,;15.98,-10.54,;15.98,-9,;17.31,-11.31,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;19.98,-11.31,;21.38,-10.68,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;23.94,-11.67,;24.56,-10.26,;26.09,-10.1,;27,-11.34,;26.37,-12.75,;24.84,-12.91,;27.28,-13.99,;28.19,-15.23,)| | PDB
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| CHEMBL
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PubMed
| 1.17E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032882
(CHEMBL3355675)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(CC(N)=O)cc1 |r,wU:18.18,12.14,wD:9.7,(29.77,-17.68,;31.11,-18.45,;31.11,-19.99,;32.44,-17.68,;33.77,-18.45,;33.77,-16.89,;32.44,-16.14,;13.69,-24.66,;15.02,-25.44,;16.35,-24.67,;17.7,-25.45,;19.03,-24.68,;19.03,-23.14,;17.7,-22.37,;16.36,-23.13,;20.36,-22.37,;20.36,-20.83,;21.69,-23.14,;23.03,-22.37,;23.03,-20.83,;24.37,-20.06,;25.7,-20.83,;27.03,-20.06,;27.03,-18.52,;25.69,-17.75,;24.36,-18.52,;24.36,-23.14,;25.76,-22.51,;26.8,-23.65,;26.03,-24.99,;24.52,-24.67,;28.32,-23.5,;28.94,-22.09,;30.47,-21.93,;31.38,-23.17,;32.92,-23.01,;33.82,-24.25,;33.2,-25.67,;35.36,-24.09,;30.76,-24.58,;29.23,-24.74,)| Show InChI InChI=1S/C27H33N5O2.C2HF3O2/c28-16-20-8-12-22(13-9-20)27(34)32-23(14-18-4-2-1-3-5-18)26-30-17-24(31-26)21-10-6-19(7-11-21)15-25(29)33;3-2(4,5)1(6)7/h1-7,10-11,17,20,22-23H,8-9,12-16,28H2,(H2,29,33)(H,30,31)(H,32,34);(H,6,7)/t20-,22-,23-;/m0./s1 | PDB
UniProtKB/SwissProt
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PC sid
UniChem
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| Article
PubMed
| 1.31E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032859
(CHEMBL3352850)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c[nH]1)-c1ccc(cc1)S(N)(=O)=O |r,wU:18.18,12.14,wD:9.7,(24.17,-9.75,;25.51,-10.52,;25.51,-12.06,;26.84,-9.75,;28.17,-10.52,;28.17,-8.96,;26.84,-8.21,;8.49,-17.32,;9.81,-18.09,;11.15,-17.33,;12.49,-18.1,;13.83,-17.34,;13.83,-15.79,;12.5,-15.03,;11.16,-15.79,;15.16,-15.02,;15.16,-13.48,;16.49,-15.79,;17.83,-15.02,;17.83,-13.48,;19.16,-12.71,;20.49,-13.49,;21.83,-12.72,;21.83,-11.18,;20.49,-10.41,;19.16,-11.18,;19.16,-15.79,;20.56,-15.17,;21.59,-16.31,;20.82,-17.65,;19.32,-17.32,;23.12,-16.15,;23.74,-14.75,;25.27,-14.59,;26.18,-15.83,;25.55,-17.24,;24.02,-17.4,;27.71,-15.66,;28.62,-16.91,;27.3,-14.17,;28.8,-14.56,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 1.34E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50032863
(CHEMBL3355667)Show SMILES OC(=O)C(F)(F)F.CCOC(=O)Cc1ccc(cc1)-c1c[nH]c(n1)[C@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CN)CC1 |r,wU:24.25,35.36,wD:38.40,(24.99,-5.26,;26.33,-6.03,;26.33,-7.58,;27.66,-5.26,;28.99,-6.03,;28.99,-4.47,;27.66,-3.72,;33.41,-13.3,;31.88,-13.47,;30.97,-12.23,;29.44,-12.41,;28.82,-13.82,;28.53,-11.17,;27,-11.34,;26.09,-10.1,;24.56,-10.26,;23.94,-11.67,;24.84,-12.91,;26.37,-12.75,;22.41,-11.82,;21.64,-13.16,;20.14,-12.84,;19.98,-11.31,;21.38,-10.68,;18.65,-10.54,;18.65,-9,;19.98,-8.23,;21.31,-9,;22.65,-8.23,;22.65,-6.69,;21.31,-5.92,;19.98,-6.69,;17.31,-11.31,;15.98,-10.54,;15.98,-9,;14.64,-11.31,;14.65,-12.85,;13.31,-13.62,;11.97,-12.84,;10.63,-13.61,;9.31,-12.83,;11.98,-11.3,;13.32,-10.54,)| Show InChI InChI=1S/C29H36N4O3.C2HF3O2/c1-2-36-27(34)17-21-8-12-23(13-9-21)26-19-31-28(32-26)25(16-20-6-4-3-5-7-20)33-29(35)24-14-10-22(18-30)11-15-24;3-2(4,5)1(6)7/h3-9,12-13,19,22,24-25H,2,10-11,14-18,30H2,1H3,(H,31,32)(H,33,35);(H,6,7)/t22-,24-,25-;/m0./s1 | PDB
UniProtKB/SwissProt
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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Similars
| Article
PubMed
| 1.36E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-pNA as substrate |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor X
(Homo sapiens (Human)) | BDBM50032876
(CHEMBL3355681)Show SMILES OC(=O)C(F)(F)F.NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1nc(c(F)[nH]1)-c1ccc(cc1)C(N)=O |r,wU:18.18,12.14,wD:9.7,(29.83,-22.98,;31.17,-23.75,;31.17,-25.29,;32.5,-22.98,;33.84,-23.75,;33.83,-22.19,;32.5,-21.43,;13.75,-29.96,;15.08,-30.74,;16.42,-29.97,;17.76,-30.75,;19.1,-29.98,;19.09,-28.44,;17.76,-27.67,;16.42,-28.43,;20.42,-27.67,;20.42,-26.13,;21.76,-28.44,;23.09,-27.67,;23.09,-26.13,;24.43,-25.36,;25.76,-26.13,;27.09,-25.36,;27.1,-23.82,;25.75,-23.05,;24.42,-23.82,;24.43,-28.44,;25.83,-27.81,;26.86,-28.95,;26.09,-30.29,;26.72,-31.7,;24.58,-29.97,;28.39,-28.8,;29.01,-27.39,;30.53,-27.23,;31.45,-28.47,;30.82,-29.88,;29.29,-30.04,;32.98,-28.31,;33.89,-29.55,;33.61,-26.9,)| Show InChI InChI=1S/C26H30FN5O2.C2HF3O2/c27-23-22(18-10-12-19(13-11-18)24(29)33)31-25(32-23)21(14-16-4-2-1-3-5-16)30-26(34)20-8-6-17(15-28)7-9-20;3-2(4,5)1(6)7/h1-5,10-13,17,20-21H,6-9,14-15,28H2,(H2,29,33)(H,30,34)(H,31,32);(H,6,7)/t17-,20-,21-;/m0./s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.37E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 10a using N-benzoyl-Ile-Glu-(OH, OMe)-Gly-Arg-pNA as substrate by spectrophotometric analysis |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50032872
(CHEMBL3355685)Show SMILES NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](Cc1ccccc1)c1ncc(o1)-c1ccccc1 |r,wU:5.8,wD:11.11,2.1,(30.8,-41.53,;29.47,-42.3,;28.13,-41.53,;28.13,-39.99,;26.8,-39.22,;25.46,-39.99,;25.46,-41.53,;26.8,-42.3,;24.13,-39.22,;24.13,-37.68,;22.8,-39.99,;21.46,-39.22,;21.46,-37.68,;20.13,-36.91,;18.8,-37.68,;17.46,-36.91,;17.46,-35.37,;18.8,-34.6,;20.13,-35.37,;20.17,-40.06,;20.09,-41.6,;18.6,-42,;17.77,-40.7,;18.74,-39.51,;16.23,-40.62,;15.4,-41.92,;13.86,-41.84,;13.16,-40.46,;14,-39.17,;15.52,-39.25,)| Show InChI InChI=1S/C25H29N3O2/c26-16-19-11-13-21(14-12-19)24(29)28-22(15-18-7-3-1-4-8-18)25-27-17-23(30-25)20-9-5-2-6-10-20/h1-10,17,19,21-22H,11-16,26H2,(H,28,29)/t19-,21-,22-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.44E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Bristol-Myers Squibb
Curated by ChEMBL
| Assay Description
Inhibition of human coagulation factor 11a using p-nitroaniline as substrate assessed as substrate hydrolysis by spectrophotometrically |
J Med Chem 57: 9915-32 (2014)
Article DOI: 10.1021/jm5010607
BindingDB Entry DOI: 10.7270/Q2RV0Q9S |
More data for this
Ligand-Target Pair | |
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