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Compile Data Set for Download or QSAR

Found 7365 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
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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)
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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 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)
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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 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
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0.0300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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
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)
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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 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)
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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 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)
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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 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)
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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)
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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))
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
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0.160n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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
More data for this
Ligand-Target Pair
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+
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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
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)
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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)
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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 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
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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
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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
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
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0.470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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
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)
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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))
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)
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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
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
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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
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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


(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)
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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)
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)
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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
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
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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
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)
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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
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
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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))
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)
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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 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)
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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
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
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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
Coagulation factor X


(Homo sapiens (Human))
BDBM50140370
PNG
(2-(3-Methanesulfonyl-naphthalen-2-yl)-5-methyl-2H-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)N2CCOCC2=O)n(n1)-c1cc2ccccc2cc1S(C)(=O)=O
Show InChI InChI=1S/C26H23FN4O5S/c1-16-11-23(26(33)28-21-8-7-19(14-20(21)27)30-9-10-36-15-25(30)32)31(29-16)22-12-17-5-3-4-6-18(17)13-24(22)37(2,34)35/h3-8,11-14H,9-10,15H2,1-2H3,(H,28,33)
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0.800n/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))
BDBM50230340
PNG
(CHEMBL4087980)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](C\C=C\COC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H24ClN9O5/c1-41-26(39)31-18-7-8-19-21(13-18)34-27(40)42-11-3-2-4-20(25-29-14-22(19)33-25)32-24(38)10-5-16-12-17(28)6-9-23(16)37-15-30-35-36-37/h2-3,5-10,12-15,20H,4,11H2,1H3,(H,29,33)(H,31,39)(H,32,38)(H,34,40)/b3-2+,10-5+/t20-/m0/s1
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0.880n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50196563
PNG
(CHEMBL392958 | ethyl 1-(6-(cyclopentylamino)-9-((2...)
Show SMILES CCOC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H27N7O6/c1-2-33-20(32)11-7-23-28(8-11)21-25-17(24-12-5-3-4-6-12)14-18(26-21)27(10-22-14)19-16(31)15(30)13(9-29)34-19/h7-8,10,12-13,15-16,19,29-31H,2-6,9H2,1H3,(H,24,25,26)/t13-,15-,16-,19-/m1/s1
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0.900n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50140410
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-trifluoromethyl-2H-...)
Show SMILES CN(C)C(=N)c1ccc(NC(=O)c2cc(nn2-c2ccc3cc(Cl)ccc3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C24H18ClF4N5O/c1-33(2)22(30)15-5-8-19(18(26)11-15)31-23(35)20-12-21(24(27,28)29)32-34(20)17-7-4-13-9-16(25)6-3-14(13)10-17/h3-12,30H,1-2H3,(H,31,35)
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0.900n/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
Beta-secretase 2


(Homo sapiens (Human))
BDBM50392835
PNG
(CHEMBL2151181)
Show SMILES CC#Cc1cncc(c1)-c1cc(Cl)c(s1)[C@]1(C)CC(=O)N(C)C(N)=N1
Show InChI InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
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<1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of human recombinant BACE2 by FRET assay


ACS Med Chem Lett 3: 897-902 (2012)


Article DOI: 10.1021/ml3001165
BindingDB Entry DOI: 10.7270/Q23779SN
More data for this
Ligand-Target Pair
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50196543
PNG
(1-(6-(bicyclo[2.2.1]heptan-1-ylamino)-9-((2R,3R,4S...)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NC34CCC(CC3)C4)nc(nc12)-n1cc(cn1)C(O)=O
Show InChI InChI=1S/C21H25N7O6/c29-8-12-14(30)15(31)18(34-12)27-9-22-13-16(26-21-3-1-10(5-21)2-4-21)24-20(25-17(13)27)28-7-11(6-23-28)19(32)33/h6-7,9-10,12,14-15,18,29-31H,1-5,8H2,(H,32,33)(H,24,25,26)/t10?,12-,14-,15-,18-,21?/m1/s1
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1n/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
Coagulation factor X


(Homo sapiens (Human))
BDBM50140422
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES CN1CCN=C1c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Show InChI InChI=1S/C25H21ClFN5O/c1-15-11-23(32(30-15)20-7-4-16-12-19(26)6-3-17(16)13-20)25(33)29-22-8-5-18(14-21(22)27)24-28-9-10-31(24)2/h3-8,11-14H,9-10H2,1-2H3,(H,29,33)
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1n/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
Peptidyl-prolyl cis-trans isomerase FKBP1A


(Homo sapiens (Human))
BDBM50113103
PNG
(1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-car...)
Show SMILES CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NCCCc1ccccc1
Show InChI InChI=1S/C21H30N2O3/c1-4-21(2,3)18(24)20(26)23-15-9-13-17(23)19(25)22-14-8-12-16-10-6-5-7-11-16/h5-7,10-11,17H,4,8-9,12-15H2,1-3H3,(H,22,25)/t17-/m0/s1
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1n/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
Adenosine receptor A1


(Homo sapiens (Human))
BDBM50196541
PNG
(1-(6-(cyclopentylamino)-9-((2R,3R,4S,5R)-3,4-dihyd...)
Show SMILES CCNC(=O)c1cnn(c1)-c1nc(NC2CCCC2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1
Show InChI InChI=1S/C21H28N8O5/c1-2-22-19(33)11-7-24-29(8-11)21-26-17(25-12-5-3-4-6-12)14-18(27-21)28(10-23-14)20-16(32)15(31)13(9-30)34-20/h7-8,10,12-13,15-16,20,30-32H,2-6,9H2,1H3,(H,22,33)(H,25,26,27)/t13-,15-,16-,20-/m1/s1
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1n/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
Coagulation factor XI


(Homo sapiens (Human))
BDBM47108
PNG
(US8828983, 10 | US8940720, 10 | US9802939, 10)
Show SMILES COC(=O)Nc1ccc2-c3c[nH]c(n3)[C@H](CCCCC(=O)Nc2c1)NC(=O)\C=C\c1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C27H26ClN9O4/c1-41-27(40)31-18-8-9-19-21(13-18)33-24(38)5-3-2-4-20(26-29-14-22(19)34-26)32-25(39)11-6-16-12-17(28)7-10-23(16)37-15-30-35-36-37/h6-15,20H,2-5H2,1H3,(H,29,34)(H,31,40)(H,32,39)(H,33,38)/b11-6+/t20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Company

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
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140387
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)N2CCCCC2=O)n(n1)-c1ccc2cc(Cl)ccc2c1
Show InChI InChI=1S/C26H23ClN4O2/c1-17-14-24(31(29-17)23-10-6-18-15-20(27)7-5-19(18)16-23)26(33)28-21-8-11-22(12-9-21)30-13-3-2-4-25(30)32/h5-12,14-16H,2-4,13H2,1H3,(H,28,33)
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1.10n/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
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50118812
PNG
((2S,3S,4R,5R)-3,4-Dihydroxy-5-[6-(3-iodo-benzylami...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)ncnc12
Show InChI InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
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1.10n/an/an/an/an/an/an/an/a



CV Therapeutics Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]-AB MECA from recombinant human adenosine A3 receptor expressed in HEK cells


J Med Chem 47: 4766-73 (2004)


Article DOI: 10.1021/jm049682h
BindingDB Entry DOI: 10.7270/Q2959JBN
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140363
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Show InChI InChI=1S/C27H24ClFN6O/c1-17-12-25(35(32-17)22-7-5-18-13-20(28)6-4-19(18)14-22)27(36)31-24-9-8-21(15-23(24)29)34-11-10-30-26(34)16-33(2)3/h4-15H,16H2,1-3H3,(H,31,36)
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1.10n/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
cIAP-1 BIR3


(Homo sapiens (Human))
BDBM26207
PNG
((2R,5S,8S)-8-[(2S)-2-(methylamino)propanamido]-7-o...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1Cc2ccccc2[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H]1CCCc2ccccc12
Show InChI InChI=1S/C28H34N4O3/c1-17(29-2)26(33)31-23-16-19-9-4-6-12-21(19)24-14-15-25(32(24)28(23)35)27(34)30-22-13-7-10-18-8-3-5-11-20(18)22/h3-6,8-9,11-12,17,22-25,29H,7,10,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,22+,23-,24+,25-/m0/s1
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1.10 -50.6n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140384
PNG
(2-(3-Methanesulfonyl-naphthalen-2-yl)-5-methyl-2H-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2F)-c2ccccc2S(N)(=O)=O)n(n1)-c1cc2ccccc2cc1S(C)(=O)=O
Show InChI InChI=1S/C28H23FN4O5S2/c1-17-13-25(33(32-17)24-15-18-7-3-4-8-19(18)16-27(24)39(2,35)36)28(34)31-23-12-11-20(14-22(23)29)21-9-5-6-10-26(21)40(30,37)38/h3-16H,1-2H3,(H,31,34)(H2,30,37,38)
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1.10n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against human 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))
BDBM50140415
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-trifluoromethyl-2H-...)
Show SMILES CN1CCN=C1c1ccc(NC(=O)c2cc(nn2-c2ccc3cc(Cl)ccc3c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H18ClF4N5O/c1-34-9-8-31-23(34)16-4-7-20(19(27)12-16)32-24(36)21-13-22(25(28,29)30)33-35(21)18-6-3-14-10-17(26)5-2-15(14)11-18/h2-7,10-13H,8-9H2,1H3,(H,32,36)
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1.20n/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
cIAP-1 BIR3


(Homo sapiens (Human))
BDBM13212
PNG
((3S,6S,9aS)-N-(diphenylmethyl)-6-[(2S)-2-(methylam...)
Show SMILES CC[C@H](NC)C(=O)N[C@H]1CCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C28H36N4O3/c1-3-22(29-2)26(33)30-23-16-10-15-21-17-18-24(32(21)28(23)35)27(34)31-25(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,21-25,29H,3,10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t21-,22-,23-,24-/m0/s1
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1.30 -50.2n/an/an/an/an/a7.522



Shanghai Institute of Organic Chemistry



Assay Description
Fluorescence polarization was measured on an Ultra plate reader at excitation and emission wavelengths of 485 and 530 nm, respectively. The equilibri...


J Med Chem 51: 7352-5 (2008)


Article DOI: 10.1021/jm801146d
BindingDB Entry DOI: 10.7270/Q2HQ3X7Z
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140377
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES Cc1cc(C(=O)Nc2ccc(cc2)-c2ccccc2S(C)(=O)=O)n(n1)-c1ccc2cc(Cl)ccc2c1
Show InChI InChI=1S/C28H22ClN3O3S/c1-18-15-26(32(31-18)24-14-10-20-16-22(29)11-7-21(20)17-24)28(33)30-23-12-8-19(9-13-23)25-5-3-4-6-27(25)36(2,34)35/h3-17H,1-2H3,(H,30,33)
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1.40n/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
Beta-secretase 1


(Homo sapiens (Human))
BDBM50164512
PNG
(CHEMBL3800286)
Show SMILES COc1nc(ncc1F)N1C[C@H]2C(=O)N(C)C(=N)N[C@]2(C1)c1cc(cs1)-c1cccc(c1)C#N
Show InChI InChI=1S/C23H20FN7O2S/c1-30-20(32)16-10-31(22-27-9-17(24)19(28-22)33-2)12-23(16,29-21(30)26)18-7-15(11-34-18)14-5-3-4-13(6-14)8-25/h3-7,9,11,16H,10,12H2,1-2H3,(H2,26,29)/t16-,23-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of recombinant human BACE1 preincubated for 30 mins followed QSY7EISEVNLDAEFC-Eu-amide substrate addition measured after 90 mins by FRET a...


J Med Chem 59: 3231-48 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01995
BindingDB Entry DOI: 10.7270/Q2CR5W8V
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50249295
PNG
(CHEMBL471725 | N-(5-chloropyridin-2-yl)-2-(4-(N,N-...)
Show SMILES CN(C)C(=N)c1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C22H20ClN5O2/c1-28(2)20(24)14-7-9-15(10-8-14)21(29)26-18-6-4-3-5-17(18)22(30)27-19-12-11-16(23)13-25-19/h3-13,24H,1-2H3,(H,26,29)(H,25,27,30)
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1.40n/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
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM50020580
PNG
(1-[2-(3-Azido-phenyl)-ethyl]-4-(3-trifluoromethyl-...)
Show SMILES FC(F)(F)c1cccc(c1)N1CCN(CCc2cccc(c2)N=[N+]=[N-])CC1
Show InChI InChI=1S/C19H20F3N5/c20-19(21,22)16-4-2-6-18(14-16)27-11-9-26(10-12-27)8-7-15-3-1-5-17(13-15)24-25-23/h1-6,13-14H,7-12H2
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1.5n/an/an/an/an/an/an/an/a



University of Pennsylvania

Curated by ChEMBL


Assay Description
Compound was tested in vitro for the inhibition of [3H]-DPAT (1 nM) binding to 5-HT1A receptor from bovine hippocampus


J Med Chem 32: 543-7 (1989)


Article DOI: 10.1021/jm00123a006
BindingDB Entry DOI: 10.7270/Q2H41QD3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50140386
PNG
(2-(6-Chloro-naphthalen-2-yl)-5-methyl-2H-pyrazole-...)
Show SMILES CN(C)Cc1ccccc1-c1ccc(NC(=O)c2cc(C)nn2-c2ccc3cc(Cl)ccc3c2)c(F)c1
Show InChI InChI=1S/C30H26ClFN4O/c1-19-14-29(36(34-19)25-12-9-20-15-24(31)11-8-21(20)16-25)30(37)33-28-13-10-22(17-27(28)32)26-7-5-4-6-23(26)18-35(2)3/h4-17H,18H2,1-3H3,(H,33,37)
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1.5n/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
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