BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 9361 hits with Last Name = 'wu' and Initial = 'y'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM23334
PNG
(3-(pyridin-3-yl)propyl (2S)-1-(3,3-dimethyl-2-oxop...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1
Show InChI InChI=1S/C20H28N2O4/c1-4-20(2,3)17(23)18(24)22-12-6-10-16(22)19(25)26-13-7-9-15-8-5-11-21-14-15/h5,8,11,14,16H,4,6-7,9-10,12-13H2,1-3H3/t16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
0.0100n/an/an/an/an/an/an/an/a



Guilford Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Ability to inhibit peptidyl-prolyl isomerase (PPIase, or rotamase) activity of FK506 binding protein 12


Bioorg Med Chem Lett 12: 1429-33 (2002)


Article DOI: 10.1016/s0960-894x(02)00146-4
BindingDB Entry DOI: 10.7270/Q23J3C9S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Tested for binding affinity against human Coagulation factor Xa (trypsin-like serine protease)


Bioorg Med Chem Lett 12: 1651-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00239-1
BindingDB Entry DOI: 10.7270/Q2VT1RFZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM12751
PNG
(1-(3-carbamimidoylphenyl)-3-methyl-N-[4-(2-sulfamo...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(N)(=O)=O)n(n1)-c1cccc(c1)C(N)=N
Show InChI InChI=1S/C24H22N6O3S/c1-15-13-21(30(29-15)19-6-4-5-17(14-19)23(25)26)24(31)28-18-11-9-16(10-12-18)20-7-2-3-8-22(20)34(27,32)33/h2-14H,1H3,(H3,25,26)(H,28,31)(H2,27,32,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against Coagulation factor Xa (serine protease) was determined


Bioorg Med Chem Lett 12: 1511-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00199-3
BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50260646
PNG
(CHEMBL4096251)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](Cc3ccc(F)c(CCC(=O)Nc2c1)n3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
0.0200n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human F11a using peptide substrate by spectrophotometry


Bioorg Med Chem Lett 27: 4056-4060 (2017)


BindingDB Entry DOI: 10.7270/Q2TB19B3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230326
PNG
(CHEMBL4060950)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H25Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h2-3,7-15,20H,4-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b3-2+,12-7+/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
BindingDB Entry DOI: 10.7270/Q25D8V31
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230326
PNG
(CHEMBL4060950)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H25Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h2-3,7-15,20H,4-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b3-2+,12-7+/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50193861
PNG
(5-chloro-N-(5-chloro-pyridin-2-yl)-2-[4-(N,N-dimet...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H19Cl2N5O2/c1-29(2)20(25)13-3-5-14(6-4-13)21(30)27-18-9-7-15(23)11-17(18)22(31)28-19-10-8-16(24)12-26-19/h3-12,25H,1-2H3,(H,27,30)(H,26,28,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0440n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269207
PNG
(CHEMBL4097522)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCC[C@H](C)CC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H29Cl2N9O4/c1-16-4-3-5-21(34-24(41)11-6-17-13-18(30)7-10-23(17)40-15-32-38-39-40)28-36-26(27(31)37-28)20-9-8-19(33-29(43)44-2)14-22(20)35-25(42)12-16/h6-11,13-16,21H,3-5,12H2,1-2H3,(H,33,43)(H,34,41)(H,35,42)(H,36,37)/b11-6+/t16-,21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.0600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249120
PNG
(CHEMBL472967 | N-(4-chloro-2-(5-chloropyridin-2-yl...)
Show SMILES CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
Show InChI InChI=1S/C22H18Cl2FN5O2/c1-30(2)20(26)12-3-6-15(17(25)9-12)21(31)28-18-7-4-13(23)10-16(18)22(32)29-19-8-5-14(24)11-27-19/h3-11,26H,1-2H3,(H,28,31)(H,27,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.0600n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269199
PNG
(CHEMBL4083769)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O4/c1-15-4-3-5-20(33-23(40)11-6-16-12-17(29)7-10-22(16)39-14-31-37-38-39)26-35-24(25(30)36-26)19-9-8-18(32-28(42)43-2)13-21(19)34-27(15)41/h6-15,20H,3-5H2,1-2H3,(H,32,42)(H,33,40)(H,34,41)(H,35,36)/b11-6+/t15-,20+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.0700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250493
PNG
(CHEMBL4068445)
Show SMILES CN1CCC2(CCN(CC2)c2cccc3[C@H](N(CCc23)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(cc2)C(O)=O)C1=O
Show InChI InChI=1S/C36H34ClFN8O5/c1-43-18-14-36(35(43)51)15-19-44(20-16-36)28-4-2-3-25-24(28)13-17-45(32(25)33(48)40-23-7-5-22(6-8-23)34(49)50)30(47)12-9-26-29(46-21-39-41-42-46)11-10-27(37)31(26)38/h2-12,21,32H,13-20H2,1H3,(H,40,48)(H,49,50)/b12-9+/t32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.0700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method


J Med Chem 60: 9703-9723 (2017)


BindingDB Entry DOI: 10.7270/Q2K64MHN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
MMDB
PDB
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250492
PNG
(CHEMBL4097304)
Show SMILES CN(C)C1CCN(CC1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C34H34ClFN8O4/c1-41(2)23-14-17-42(18-15-23)28-5-3-4-25-24(28)16-19-43(32(25)33(46)38-22-8-6-21(7-9-22)34(47)48)30(45)13-10-26-29(44-20-37-39-40-44)12-11-27(35)31(26)36/h3-13,20,23,32H,14-19H2,1-2H3,(H,38,46)(H,47,48)/b13-10+/t32-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.0980n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method


J Med Chem 60: 9703-9723 (2017)


BindingDB Entry DOI: 10.7270/Q2K64MHN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249423
PNG
(CHEMBL515919 | N-(2-(5-chloropyridin-2-ylcarbamoyl...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2F)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H21ClFN5O3/c1-30(2)21(26)13-4-7-16(18(25)10-13)22(31)28-19-8-6-15(33-3)11-17(19)23(32)29-20-9-5-14(24)12-27-20/h4-12,26H,1-3H3,(H,28,31)(H,27,29,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.105n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249298
PNG
(BEVYXXA | CHEMBL512351 | N-(5-chloropyridin-2-yl)-...)
Show SMILES COc1ccc(NC(=O)c2ccc(cc2)C(=N)N(C)C)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C23H22ClN5O3/c1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h4-13,25H,1-3H3,(H,27,30)(H,26,28,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.117n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269209
PNG
(CHEMBL4063677)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\[C@H](C)CC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H28ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h3-4,6-11,13-17,22H,5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b4-3+,11-6+/t17-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
PubMed
0.130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269190
PNG
(CHEMBL4103982)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C(C)C)C(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C30H32ClN9O4/c1-17(2)21-5-4-6-23(35-27(41)12-7-18-13-19(31)8-11-26(18)40-16-33-38-39-40)28-32-15-25(36-28)22-10-9-20(34-30(43)44-3)14-24(22)37-29(21)42/h7-17,21,23H,4-6H2,1-3H3,(H,32,36)(H,34,43)(H,35,41)(H,37,42)/b12-7+/t21-,23-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230322
PNG
(CHEMBL4071545)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230322
PNG
(CHEMBL4071545)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H26ClN9O4/c1-42-28(41)32-19-9-10-20-22(14-19)34-25(39)6-4-2-3-5-21(27-30-15-23(20)35-27)33-26(40)12-7-17-13-18(29)8-11-24(17)38-16-31-36-37-38/h2-3,7-16,21H,4-6H2,1H3,(H,30,35)(H,32,41)(H,33,40)(H,34,39)/b3-2+,12-7+/t21-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
BindingDB Entry DOI: 10.7270/Q25D8V31
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50113598
PNG
((Z)-3-(3-Carbamimidoyl-4-fluoro-phenyl)-2-fluoro-b...)
Show SMILES C\C(=C(/F)C(=O)Nc1ccc(cc1Cl)-c1ccccc1S(N)(=O)=O)c1ccc(F)c(c1)C(N)=N
Show InChI InChI=1S/C23H19ClF2N4O3S/c1-12(13-6-8-18(25)16(10-13)22(27)28)21(26)23(31)30-19-9-7-14(11-17(19)24)15-4-2-3-5-20(15)34(29,32)33/h2-11H,1H3,(H3,27,28)(H,30,31)(H2,29,32,33)/b21-12+
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEBI
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.180n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against factor Xa,activity expressed as Ki nM


Bioorg Med Chem Lett 12: 1511-5 (2002)


Article DOI: 10.1016/s0960-894x(02)00199-3
BindingDB Entry DOI: 10.7270/Q2P84B6X
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269186
PNG
(CHEMBL4089185)
Show SMILES CC[C@@H]1CCC[C@H](NC(=O)\C=C\c2cc(Cl)ccc2-n2cnnn2)c2nc(c[nH]2)-c2ccc(NC(=O)OC)cc2NC1=O
Show InChI InChI=1S/C29H30ClN9O4/c1-3-17-5-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h7-17,22H,3-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b12-7+/t17-,22+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem

Similars

PDB
PubMed
0.180n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50130293
PNG
(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}...)
Show SMILES Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
Show InChI InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
KEGG
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
Article
PubMed
0.200n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 23: 543-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.023
BindingDB Entry DOI: 10.7270/Q2639R2X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140394
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)N2CCOCC2=O)n(n1)-c1ccc2cc(Cl)ccc2c1
Show InChI InChI=1S/C25H21ClN4O3/c1-16-12-23(30(28-16)22-7-3-17-13-19(26)4-2-18(17)14-22)25(32)27-20-5-8-21(9-6-20)29-10-11-33-15-24(29)31/h2-9,12-14H,10-11,15H2,1H3,(H,27,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.300n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


Bioorg Med Chem Lett 14: 1221-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.053
BindingDB Entry DOI: 10.7270/Q2VD6XV5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50260647
PNG
(CHEMBL4067274)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](Cc3cccc(CCC(=O)Nc2c1)n3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C31H27ClN10O4/c1-46-31(45)36-22-7-9-23-24(14-22)37-29(44)12-8-20-3-2-4-21(35-20)15-25(30-33-16-26(23)39-30)38-28(43)11-5-18-13-19(32)6-10-27(18)42-17-34-40-41-42/h2-7,9-11,13-14,16-17,25H,8,12,15H2,1H3,(H,33,39)(H,36,45)(H,37,44)(H,38,43)/b11-5+/t25-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
0.320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human F11a using peptide substrate by spectrophotometry


Bioorg Med Chem Lett 27: 4056-4060 (2017)


BindingDB Entry DOI: 10.7270/Q2TB19B3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269191
PNG
(CHEMBL4063746)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\CC(C)C(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H28ClN9O4/c1-17-5-3-4-6-22(34-26(40)12-7-18-13-19(30)8-11-25(18)39-16-32-37-38-39)27-31-15-24(35-27)21-10-9-20(33-29(42)43-2)14-23(21)36-28(17)41/h3-4,7-17,22H,5-6H2,1-2H3,(H,31,35)(H,33,42)(H,34,40)(H,36,41)/b4-3+,12-7+/t17?,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.330n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256911
PNG
(CHEMBL4095621)
Show SMILES C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
Show InChI InChI=1S/C24H30ClN7O5/c1-13(30-23(37)19(32-24(27)28)11-15-4-8-17(33)9-5-15)22(36)29-12-20(34)31-18(21(26)35)10-14-2-6-16(25)7-3-14/h2-9,13,18-19,33H,10-12H2,1H3,(H2,26,35)(H,29,36)(H,30,37)(H,31,34)(H4,27,28,32)/t13-,18+,19+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.350n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method


Bioorg Med Chem Lett 27: 2119-2123 (2017)


BindingDB Entry DOI: 10.7270/Q2668GMF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250501
PNG
(CHEMBL4078562)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCOCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C31H27ClFN7O5/c32-24-9-10-26(40-18-34-36-37-40)23(28(24)33)8-11-27(41)39-13-12-21-22(2-1-3-25(21)38-14-16-45-17-15-38)29(39)30(42)35-20-6-4-19(5-7-20)31(43)44/h1-11,18,29H,12-17H2,(H,35,42)(H,43,44)/b11-8+/t29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.380n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method


J Med Chem 60: 9703-9723 (2017)


BindingDB Entry DOI: 10.7270/Q2K64MHN
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269195
PNG
(CHEMBL4101766)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@@H](C)C(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H28ClN9O4/c1-16-4-3-5-21(33-25(39)11-6-17-12-18(29)7-10-24(17)38-15-31-36-37-38)26-30-14-23(34-26)20-9-8-19(32-28(41)42-2)13-22(20)35-27(16)40/h6-16,21H,3-5H2,1-2H3,(H,30,34)(H,32,41)(H,33,39)(H,35,40)/b11-6+/t16-,21+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM7840
PNG
(RIVAROXABAN | US8822458, 44 | US8822458, 97)
Show SMILES Clc1ccc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
Show InChI InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
0.400n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of Factor 10a (unknown origin)


Bioorg Med Chem Lett 19: 2179-85 (2009)


Article DOI: 10.1016/j.bmcl.2009.02.111
BindingDB Entry DOI: 10.7270/Q22Z15F5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50196560
PNG
((2R,3R,4S,5R)-2-(6-(bicyclo[2.2.1]heptan-1-ylamino...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CCC(CC3)C4)nc(nc12)-n1cccn1
Show InChI InChI=1S/C20H25N7O4/c28-9-12-14(29)15(30)18(31-12)26-10-21-13-16(25-20-4-2-11(8-20)3-5-20)23-19(24-17(13)26)27-7-1-6-22-27/h1,6-7,10-12,14-15,18,28-30H,2-5,8-9H2,(H,23,24,25)/t11?,12-,14-,15-,18-,20?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.400n/an/an/an/an/an/an/an/a



CV Therapeutics Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes


Bioorg Med Chem Lett 17: 161-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50256914
PNG
(CHEMBL4061665)
Show SMILES C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(N)=N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(N)=O
Show InChI InChI=1S/C24H31N7O5/c1-14(29-23(36)19(31-24(26)27)12-16-7-9-17(32)10-8-16)22(35)28-13-20(33)30-18(21(25)34)11-15-5-3-2-4-6-15/h2-10,14,18-19,32H,11-13H2,1H3,(H2,25,34)(H,28,35)(H,29,36)(H,30,33)(H4,26,27,31)/t14-,18+,19+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
PC cid
PC sid
UniChem

Patents


Similars

PubMed
0.420n/an/an/an/an/an/an/an/a



The Reproductive Medicine Special Hospital of the First Hospital of Lanzhou University

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu-opioid receptor in Wistar rat brain membrane after 1 hr by microbeta scintillation counting method


Bioorg Med Chem Lett 27: 2119-2123 (2017)


BindingDB Entry DOI: 10.7270/Q2668GMF
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230325
PNG
(CHEMBL4062923)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h7-15,20H,2-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b12-7+/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method


J Med Chem 60: 1060-1075 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01460
BindingDB Entry DOI: 10.7270/Q25D8V31
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50230325
PNG
(CHEMBL4062923)
Show SMILES COC(=O)Nc1ccc2-c3nc([nH]c3Cl)[C@H](CCCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C28H27Cl2N9O4/c1-43-28(42)32-18-9-10-19-21(14-18)34-23(40)6-4-2-3-5-20(27-35-25(19)26(30)36-27)33-24(41)12-7-16-13-17(29)8-11-22(16)39-15-31-37-38-39/h7-15,20H,2-6H2,1H3,(H,32,42)(H,33,41)(H,34,40)(H,35,36)/b12-7+/t20-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

PubMed
0.470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50250490
PNG
(CHEMBL4087166)
Show SMILES OC(=O)c1ccc(NC(=O)[C@H]2N(CCc3c2cccc3N2CCSCC2)C(=O)\C=C\c2c(F)c(Cl)ccc2-n2cnnn2)cc1
Show InChI InChI=1S/C31H27ClFN7O4S/c32-24-9-10-26(40-18-34-36-37-40)23(28(24)33)8-11-27(41)39-13-12-21-22(2-1-3-25(21)38-14-16-45-17-15-38)29(39)30(42)35-20-6-4-19(5-7-20)31(43)44/h1-11,18,29H,12-17H2,(H,35,42)(H,43,44)/b11-8+/t29-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method


J Med Chem 60: 9703-9723 (2017)


BindingDB Entry DOI: 10.7270/Q2K64MHN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140371
PNG
(2-(3-Fluoro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)N2CCOCC2=O)n(n1)-c1cc2ccccc2cc1F
Show InChI InChI=1S/C25H20F2N4O3/c1-15-10-23(31(29-15)22-12-17-5-3-2-4-16(17)11-20(22)27)25(33)28-21-7-6-18(13-19(21)26)30-8-9-34-14-24(30)32/h2-7,10-13H,8-9,14H2,1H3,(H,28,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


Bioorg Med Chem Lett 14: 1221-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.053
BindingDB Entry DOI: 10.7270/Q2VD6XV5
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140388
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)N2CCOCC2=O)n(n1)-c1ccc2cc(Cl)ccc2c1
Show InChI InChI=1S/C25H20ClFN4O3/c1-15-10-23(31(29-15)20-5-3-16-11-18(26)4-2-17(16)12-20)25(33)28-22-7-6-19(13-21(22)27)30-8-9-34-14-24(30)32/h2-7,10-13H,8-9,14H2,1H3,(H,28,33)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity against Coagulation factor X


Bioorg Med Chem Lett 14: 1221-7 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.053
BindingDB Entry DOI: 10.7270/Q2VD6XV5
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50260652
PNG
(CHEMBL4088528)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](Cc3ccc(F)c(CCC(=O)Nc2c1)c3)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C32H27ClFN9O4/c1-47-32(46)37-22-6-7-23-25(15-22)38-29(44)10-3-19-12-18(2-8-24(19)34)13-26(31-35-16-27(23)40-31)39-30(45)11-4-20-14-21(33)5-9-28(20)43-17-36-41-42-43/h2,4-9,11-12,14-17,26H,3,10,13H2,1H3,(H,35,40)(H,37,46)(H,38,44)(H,39,45)/b11-4+/t26-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem

Similars

PubMed
0.530n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human F11a using peptide substrate by spectrophotometry


Bioorg Med Chem Lett 27: 4056-4060 (2017)


BindingDB Entry DOI: 10.7270/Q2TB19B3
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50196555
PNG
(1-(9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl...)
Show SMILES CCNC(=O)c1cnn(c1)-c1nc(Nc2ccc3ccccc3n2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C25H25N9O5/c1-2-26-23(38)14-9-28-34(10-14)25-31-21(30-17-8-7-13-5-3-4-6-15(13)29-17)18-22(32-25)33(12-27-18)24-20(37)19(36)16(11-35)39-24/h3-10,12,16,19-20,24,35-37H,2,11H2,1H3,(H,26,38)(H,29,30,31,32)/t16-,19-,20-,24-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.570n/an/an/an/an/an/an/an/a



CV Therapeutics Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 161-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50225074
PNG
((1S,3S,5S)-2-[(S)-2-amino-2-(3-hydroxy-adamantan-1...)
Show SMILES N[C@H](C(=O)N1[C@H]2C[C@H]2C[C@H]1C#N)C12CC3CC(CC(O)(C3)C1)C2
Show InChI InChI=1S/C18H25N3O2/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17/h10-15,23H,1-7,9,20H2/t10?,11?,12-,13+,14+,15-,17?,18?/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEBI
CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

DrugBank
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



Sichuan University

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Eur J Med Chem 44: 3318-22 (2009)


Article DOI: 10.1016/j.ejmech.2009.03.021
BindingDB Entry DOI: 10.7270/Q2DR2WGQ
More data for this
Ligand-Target Pair
Aurora kinase A/Targeting protein for Xklp2


(Homo sapiens (Human))
BDBM13534
PNG
(CHEMBL572878 | N-[4-({4-[(3-methyl-1H-pyrazol-5-yl...)
Show SMILES CN1CCN(CC1)c1cc(Nc2cc(C)n[nH]2)nc(Sc2ccc(NC(=O)C3CC3)cc2)n1
Show InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
0.600n/an/an/an/an/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase


Bioorg Med Chem Lett 18: 1623-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.068
BindingDB Entry DOI: 10.7270/Q261115V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50196557
PNG
(1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihyd...)
Show SMILES NC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C19H24N8O5/c20-15(31)9-5-22-27(6-9)19-24-16(23-10-3-1-2-4-10)12-17(25-19)26(8-21-12)18-14(30)13(29)11(7-28)32-18/h5-6,8,10-11,13-14,18,28-30H,1-4,7H2,(H2,20,31)(H,23,24,25)/t11-,13-,14-,18-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.600n/an/an/an/an/an/an/an/a



CV Therapeutics Inc

Curated by ChEMBL


Assay Description
Displacement of [3H]CPX from adenosine A1 receptor in DDT membranes


Bioorg Med Chem Lett 17: 161-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50241119
PNG
(7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3H-benzoo...)
Show SMILES O=c1[nH]c2cccc(N3CCN(Cc4cccc(c4)-c4ccccc4)CC3)c2o1
Show InChI InChI=1S/C24H23N3O2/c28-24-25-21-10-5-11-22(23(21)29-24)27-14-12-26(13-15-27)17-18-6-4-9-20(16-18)19-7-2-1-3-8-19/h1-11,16H,12-15,17H2,(H,25,28)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
antibodypedia
GoogleScholar
Purchase

CHEMBL
DrugBank
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.600n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]raclopride from human D2 dopamine receptor expressed in CHO cell membranes


Bioorg Med Chem Lett 23: 543-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.11.023
BindingDB Entry DOI: 10.7270/Q2639R2X
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50269206
PNG
(CHEMBL4070961)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCC[C@H](C)CC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C29H30ClN9O4/c1-17-4-3-5-22(34-26(40)11-6-18-13-19(30)7-10-25(18)39-16-32-37-38-39)28-31-15-24(36-28)21-9-8-20(33-29(42)43-2)14-23(21)35-27(41)12-17/h6-11,13-17,22H,3-5,12H2,1-2H3,(H,31,36)(H,33,42)(H,34,40)(H,35,41)/b11-6+/t17-,22-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
PDB
UniChem
PDB
PubMed
0.690n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis


Bioorg Med Chem Lett 27: 3833-3839 (2017)


BindingDB Entry DOI: 10.7270/Q2GT5QPS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50196558
PNG
(1-(6-(p-toluidino)-9-((2R,3R,4S,5R)-3,4-dihydroxy-...)
Show SMILES CCNC(=O)c1cnn(c1)-c1nc(Nc2ccc(C)cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C23H26N8O5/c1-3-24-21(35)13-8-26-31(9-13)23-28-19(27-14-6-4-12(2)5-7-14)16-20(29-23)30(11-25-16)22-18(34)17(33)15(10-32)36-22/h4-9,11,15,17-18,22,32-34H,3,10H2,1-2H3,(H,24,35)(H,27,28,29)/t15-,17-,18-,22-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



CV Therapeutics Inc

Curated by ChEMBL


Assay Description
Displacement of [125I]ABMECA from adenosine A3 receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 161-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.09.065
BindingDB Entry DOI: 10.7270/Q2KK9BDP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140424
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES CN(C)C(=N)c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Show InChI InChI=1S/C24H21ClFN5O/c1-14-10-22(24(32)28-21-9-6-17(13-20(21)26)23(27)30(2)3)31(29-14)19-8-5-15-11-18(25)7-4-16(15)12-19/h4-13,27H,1-3H3,(H,28,32)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human coagulation factor X


Bioorg Med Chem Lett 14: 1229-34 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.054
BindingDB Entry DOI: 10.7270/Q2QN6664
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140413
PNG
(2-(3-Fluoro-naphthalen-2-yl)-5-trifluoromethyl-2H-...)
Show SMILES CN(C)C(=N)c1ccc(NC(=O)c2cc(nn2-c2cc3ccccc3cc2F)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H18F5N5O/c1-33(2)22(30)15-7-8-18(16(25)10-15)31-23(35)20-12-21(24(27,28)29)32-34(20)19-11-14-6-4-3-5-13(14)9-17(19)26/h3-12,30H,1-2H3,(H,31,35)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Coagulation factor X


Bioorg Med Chem Lett 14: 1229-34 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.054
BindingDB Entry DOI: 10.7270/Q2QN6664
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM50088373
PNG
(CHEBI:46295 | VARDENAFIL | Vardenafil | cid_110634)
Show SMILES CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1
Show InChI InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
Purchase

DrugBank
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
PubMed
0.700n/an/an/an/an/an/an/an/a



Shandong University

Curated by ChEMBL


Assay Description
Inhibition of PDE5 (unknown origin)


Eur J Med Chem 158: 767-780 (2018)


BindingDB Entry DOI: 10.7270/Q2JS9T4N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50140443
PNG
(1-(6-Chloro-naphthalen-2-yl)-1H-tetrazole-5-carbox...)
Show SMILES CN(C)C(=N)c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Show InChI InChI=1S/C21H17ClFN7O/c1-29(2)19(24)14-5-8-18(17(23)11-14)25-21(31)20-26-27-28-30(20)16-7-4-12-9-15(22)6-3-13(12)10-16/h3-11,24H,1-2H3,(H,25,31)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
0.700n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity for human Coagulation factor X


Bioorg Med Chem Lett 14: 1229-34 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.054
BindingDB Entry DOI: 10.7270/Q2QN6664
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM349975
PNG
((S,E)-4-(2-(3-(3-chloro-2-fluoro-6-(1H-tetrazol-1-...)
Show SMILES CN1CCN(C(=O)C1)c1cccc2[C@H](N(CCc12)C(=O)\C=C\c1c(F)c(Cl)ccc1-n1cnnn1)C(=O)Nc1ccc(cc1)C(O)=O
Show InChI InChI=1S/C32H28ClFN8O5/c1-39-15-16-40(28(44)17-39)25-4-2-3-22-21(25)13-14-41(30(22)31(45)36-20-7-5-19(6-8-20)32(46)47)27(43)12-9-23-26(42-18-35-37-38-42)11-10-24(33)29(23)34/h2-12,18,30H,13-17H2,1H3,(H,36,45)(H,46,47)/b12-9+/t30-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
PC cid
PC sid
UniChem
PubMed
0.710n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method


J Med Chem 60: 9703-9723 (2017)


BindingDB Entry DOI: 10.7270/Q2K64MHN
More data for this
Ligand-Target Pair
Prolyl endopeptidase


(Homo sapiens (Human))
BDBM50431227
PNG
(CHEMBL2333024)
Show SMILES CC(C)[C@H](NC(=O)c1cccnc1)C(=O)N1CCC[C@H]1B(O)O
Show InChI InChI=1S/C15H22BN3O4/c1-10(2)13(18-14(20)11-5-3-7-17-9-11)15(21)19-8-4-6-12(19)16(22)23/h3,5,7,9-10,12-13,22-23H,4,6,8H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.730n/an/an/an/an/an/an/an/a



Tufts University Sackler School of Biomedical Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition of human PREP using Suc-GP-AMC as substrate by Lineweaver-Burk plot analysis


J Med Chem 56: 3467-77 (2013)


Article DOI: 10.1021/jm400351a
BindingDB Entry DOI: 10.7270/Q2C53N7W
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 9361 total )  |  Next  |  Last  >>
Jump to: