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Compile Data Set for Download or QSAR

Found 2347 hits with Last Name = 'ohta' and Initial = 'm'   
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
PGD2


(Homo sapiens (Human))
BDBM50008805
PNG
(7-(3-Benzenesulfonylamino-bicyclo[2.2.1]hept-2-yl)...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(C2)C1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16?,18+,20?/m1/s1
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0.340n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
PGD2


(GUINEA PIG)
BDBM50008805
PNG
(7-(3-Benzenesulfonylamino-bicyclo[2.2.1]hept-2-yl)...)
Show SMILES OC(=O)CCC\C=C/C[C@H]1[C@@H]2CCC(C2)C1NS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16?,18+,20?/m1/s1
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0.490n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
PGD2


(Homo sapiens (Human))
BDBM50060462
PNG
((Z)-7-{(1R,2R,3S,5S)-2-[(5-Hydroxy-benzo[b]thiophe...)
Show SMILES CC1(C)[C@@H]2C[C@H]1[C@H](NC(=O)c1csc3ccc(O)cc13)[C@@H](C\C=C/CCCC(O)=O)C2
Show InChI InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM82088
PNG
(CAS_15574-96-6 | NSC_27400 | PIZOTIFEN)
Show SMILES CN1CCC(CC1)=C1c2ccsc2CCc2ccccc12
Show InChI InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3
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2.40n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


Bioorg Med Chem 21: 7841-52 (2013)


Article DOI: 10.1016/j.bmc.2013.10.010
BindingDB Entry DOI: 10.7270/Q2FN17N0
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18656
PNG
((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/s2
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4.60n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18656
PNG
((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/s2
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6.20n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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14n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272503
PNG
((2R,3S)-3-Methyl-2-phenylmethanesulfonylamino-pent...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H37N5O4S2/c1-4-18(2)23(31-37(34,35)17-20-8-6-5-7-9-20)26(33)30-22(14-15-36-3)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h5-13,18,22-23,31H,4,14-17H2,1-3H3,(H3,27,28)(H,29,32)(H,30,33)/t18-,22-,23+/s2
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15n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272558
PNG
(4-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(cc1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-6-10-20(11-7-18)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-4-8-19(9-5-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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17n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272539
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)32-21(11-12-22(28)34)25(35)31-14-17-7-9-19(10-8-17)24(29)30/h4-10,13,16,21,23,33H,3,11-12,14-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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18n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM18525
PNG
(Bicalutamide | CHEMBL409 | N-[4-cyano-3-(trifluoro...)
Show SMILES CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C18H14F4N2O4S/c1-17(26,10-29(27,28)14-6-3-12(19)4-7-14)16(25)24-13-5-2-11(9-23)15(8-13)18(20,21)22/h2-8,26H,10H2,1H3,(H,24,25)
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19n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272576
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H37N5O6S2/c1-4-17(2)23(32-40(37,38)16-19-6-5-7-21(14-19)27(35)36)26(34)31-22(12-13-39-3)25(33)30-15-18-8-10-20(11-9-18)24(28)29/h5-11,14,17,22-23,32H,4,12-13,15-16H2,1-3H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)/t17-,22-,23-/s2
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20n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
PGD2


(Homo sapiens (Human))
BDBM50060462
PNG
((Z)-7-{(1R,2R,3S,5S)-2-[(5-Hydroxy-benzo[b]thiophe...)
Show SMILES CC1(C)[C@@H]2C[C@H]1[C@H](NC(=O)c1csc3ccc(O)cc13)[C@@H](C\C=C/CCCC(O)=O)C2
Show InChI InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
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24.2n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272480
PNG
((S)-2-((2R,3S)-3-Methyl-2-phenylmethanesulfonylami...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21-,23+/s2
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25n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272560
PNG
(3-({(1S,2R)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)[C@@H](C)O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C25H33N5O7S2/c1-15(31)21(30-39(36,37)14-17-4-3-5-19(12-17)25(34)35)24(33)29-20(10-11-38-2)23(32)28-13-16-6-8-18(9-7-16)22(26)27/h3-9,12,15,20-21,30-31H,10-11,13-14H2,1-2H3,(H3,26,27)(H,28,32)(H,29,33)(H,34,35)/t15-,20+,21+/s2
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30n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272539
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)32-21(11-12-22(28)34)25(35)31-14-17-7-9-19(10-8-17)24(29)30/h4-10,13,16,21,23,33H,3,11-12,14-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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33n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272558
PNG
(4-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(cc1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-6-10-20(11-7-18)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-4-8-19(9-5-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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35n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272502
PNG
((2R,3S)-3-Methyl-2-(propane-1-sulfonylamino)-penta...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H37N5O4S2/c1-5-13-33(30,31)27-19(15(3)6-2)22(29)26-18(11-12-32-4)21(28)25-14-16-7-9-17(10-8-16)20(23)24/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29)/t15-,18-,19+/s2
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35n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272537
PNG
((2R,3R)-N-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16-,20+,21-/s2
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42n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272538
PNG
(2-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-19-6-4-5-7-20(19)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-8-10-18(11-9-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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43n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272503
PNG
((2R,3S)-3-Methyl-2-phenylmethanesulfonylamino-pent...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H37N5O4S2/c1-4-18(2)23(31-37(34,35)17-20-8-6-5-7-9-20)26(33)30-22(14-15-36-3)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h5-13,18,22-23,31H,4,14-17H2,1-3H3,(H3,27,28)(H,29,32)(H,30,33)/t18-,22-,23+/s2
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55n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50101976
PNG
(ASARININ | Episesamin)
Show SMILES C1Oc2ccc(cc2O1)[C@H]1OC[C@H]2[C@@H]1CO[C@H]2c1ccc2OCOc2c1
Show InChI InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2/t13-,14-,19-,20+/m0/s1
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68n/an/an/an/an/an/an/an/a



Toyama Prefectural University

Curated by ChEMBL


Assay Description
Mechanism-based inhibition of recombinant human CYP2C9 expressed in microsomes isolated from Saccharomyces cerevisiae AH22 cells assessed as diclofen...


Drug Metab Dispos 40: 1917-26 (2012)


Article DOI: 10.1124/dmd.112.045906
BindingDB Entry DOI: 10.7270/Q28G8NFN
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272479
PNG
((S)-2-[(2R,3S)-3-Methyl-2-(propane-1-sulfonylamino...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H36N6O5S/c1-4-12-34(32,33)28-19(14(3)5-2)22(31)27-17(10-11-18(23)29)21(30)26-13-15-6-8-16(9-7-15)20(24)25/h6-9,14,17,19,28H,4-5,10-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31)/t14-,17-,19+/s2
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69n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272559
PNG
(3-({(1S,2R)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C25H32N6O8S/c1-14(32)21(31-40(38,39)13-16-3-2-4-18(11-16)25(36)37)24(35)30-19(9-10-20(26)33)23(34)29-12-15-5-7-17(8-6-15)22(27)28/h2-8,11,14,19,21,31-32H,9-10,12-13H2,1H3,(H2,26,33)(H3,27,28)(H,29,34)(H,30,35)(H,36,37)/t14-,19+,21+/s2
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74n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272538
PNG
(2-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-19-6-4-5-7-20(19)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-8-10-18(11-9-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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113n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272501
PNG
((S)-2-((2R,3R)-3-Hydroxy-2-phenylmethanesulfonylam...)
Show SMILES C[C@@H](O)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C24H32N6O6S/c1-15(31)21(30-37(35,36)14-17-5-3-2-4-6-17)24(34)29-19(11-12-20(25)32)23(33)28-13-16-7-9-18(10-8-16)22(26)27/h2-10,15,19,21,30-31H,11-14H2,1H3,(H2,25,32)(H3,26,27)(H,28,33)(H,29,34)/t15-,19+,21-/s2
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114n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272576
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H37N5O6S2/c1-4-17(2)23(32-40(37,38)16-19-6-5-7-21(14-19)27(35)36)26(34)31-22(12-13-39-3)25(33)30-15-18-8-10-20(11-9-18)24(28)29/h5-11,14,17,22-23,32H,4,12-13,15-16H2,1-3H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)/t17-,22-,23-/s2
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115n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272536
PNG
((2R,3R)-N-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C20H33N5O5S2/c1-4-11-32(29,30)25-17(13(2)26)20(28)24-16(9-10-31-3)19(27)23-12-14-5-7-15(8-6-14)18(21)22/h5-8,13,16-17,25-26H,4,9-12H2,1-3H3,(H3,21,22)(H,23,27)(H,24,28)/t13-,16+,17-/s2
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130n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272480
PNG
((S)-2-((2R,3S)-3-Methyl-2-phenylmethanesulfonylami...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21-,23+/s2
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150n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272503
PNG
((2R,3S)-3-Methyl-2-phenylmethanesulfonylamino-pent...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H37N5O4S2/c1-4-18(2)23(31-37(34,35)17-20-8-6-5-7-9-20)26(33)30-22(14-15-36-3)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h5-13,18,22-23,31H,4,14-17H2,1-3H3,(H3,27,28)(H,29,32)(H,30,33)/t18-,22-,23+/s2
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160n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
PGD2


(GUINEA PIG)
BDBM50060462
PNG
((Z)-7-{(1R,2R,3S,5S)-2-[(5-Hydroxy-benzo[b]thiophe...)
Show SMILES CC1(C)[C@@H]2C[C@H]1[C@H](NC(=O)c1csc3ccc(O)cc13)[C@@H](C\C=C/CCCC(O)=O)C2
Show InChI InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23+/m0/s1
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193n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
Coagulation factor VII


(Homo sapiens (Human))
BDBM50272500
PNG
((S)-2-[(2R,3R)-3-Hydroxy-2-(propane-1-sulfonylamin...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C20H32N6O6S/c1-3-10-33(31,32)26-17(12(2)27)20(30)25-15(8-9-16(21)28)19(29)24-11-13-4-6-14(7-5-13)18(22)23/h4-7,12,15,17,26-27H,3,8-11H2,1-2H3,(H2,21,28)(H3,22,23)(H,24,29)(H,25,30)/t12-,15+,17-/s2
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198n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 7a-tissue factor complex


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272502
PNG
((2R,3S)-3-Methyl-2-(propane-1-sulfonylamino)-penta...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H37N5O4S2/c1-5-13-33(30,31)27-19(15(3)6-2)22(29)26-18(11-12-32-4)21(28)25-14-16-7-9-17(10-8-16)20(23)24/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29)/t15-,18-,19+/s2
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220n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272559
PNG
(3-({(1S,2R)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C25H32N6O8S/c1-14(32)21(31-40(38,39)13-16-3-2-4-18(11-16)25(36)37)24(35)30-19(9-10-20(26)33)23(34)29-12-15-5-7-17(8-6-15)22(27)28/h2-8,11,14,19,21,31-32H,9-10,12-13H2,1H3,(H2,26,33)(H3,27,28)(H,29,34)(H,30,35)(H,36,37)/t14-,19+,21+/s2
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259n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor XI


(Homo sapiens (Human))
BDBM50272560
PNG
(3-({(1S,2R)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)[C@@H](C)O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C25H33N5O7S2/c1-15(31)21(30-39(36,37)14-17-4-3-5-19(12-17)25(34)35)24(33)29-20(10-11-38-2)23(32)28-13-16-6-8-18(9-7-16)22(26)27/h3-9,12,15,20-21,30-31H,10-11,13-14H2,1-2H3,(H3,26,27)(H,28,32)(H,29,33)(H,34,35)/t15-,20+,21+/s2
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323n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 11a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272480
PNG
((S)-2-((2R,3S)-3-Methyl-2-phenylmethanesulfonylami...)
Show SMILES CC[C@H](C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21-,23+/s2
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330n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272479
PNG
((S)-2-[(2R,3S)-3-Methyl-2-(propane-1-sulfonylamino...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H36N6O5S/c1-4-12-34(32,33)28-19(14(3)5-2)22(31)27-17(10-11-18(23)29)21(30)26-13-15-6-8-16(9-7-15)20(24)25/h6-9,14,17,19,28H,4-5,10-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31)/t14-,17-,19+/s2
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500n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272558
PNG
(4-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(cc1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-6-10-20(11-7-18)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-4-8-19(9-5-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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680n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272539
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-5-4-6-20(13-18)27(37)38)26(36)32-21(11-12-22(28)34)25(35)31-14-17-7-9-19(10-8-17)24(29)30/h4-10,13,16,21,23,33H,3,11-12,14-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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685n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50272537
PNG
((2R,3R)-N-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16-,20+,21-/s2
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760n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272576
PNG
(3-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H37N5O6S2/c1-4-17(2)23(32-40(37,38)16-19-6-5-7-21(14-19)27(35)36)26(34)31-22(12-13-39-3)25(33)30-15-18-8-10-20(11-9-18)24(28)29/h5-11,14,17,22-23,32H,4,12-13,15-16H2,1-3H3,(H3,28,29)(H,30,33)(H,31,34)(H,35,36)/t17-,22-,23-/s2
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920n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50444039
PNG
(CHEMBL3092759)
Show SMILES NC(=N)NC(=O)c1ccc-2c(c1)C(O)c1ccccc-21
Show InChI InChI=1/C15H13N3O2/c16-15(17)18-14(20)8-5-6-10-9-3-1-2-4-11(9)13(19)12(10)7-8/h1-7,13,19H,(H4,16,17,18,20)
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>1.00E+3n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


Bioorg Med Chem 21: 7841-52 (2013)


Article DOI: 10.1016/j.bmc.2013.10.010
BindingDB Entry DOI: 10.7270/Q2FN17N0
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50444040
PNG
(CHEMBL3092753)
Show SMILES NC(=N)NC(=O)c1ccc-2c(Cc3ccccc-23)c1
Show InChI InChI=1S/C15H13N3O/c16-15(17)18-14(19)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2,(H4,16,17,18,19)
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1.40E+3n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Binding affinity to dopamine D2 receptor (unknown origin)


Bioorg Med Chem 21: 7841-52 (2013)


Article DOI: 10.1016/j.bmc.2013.10.010
BindingDB Entry DOI: 10.7270/Q2FN17N0
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272502
PNG
((2R,3S)-3-Methyl-2-(propane-1-sulfonylamino)-penta...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H37N5O4S2/c1-5-13-33(30,31)27-19(15(3)6-2)22(29)26-18(11-12-32-4)21(28)25-14-16-7-9-17(10-8-16)20(23)24/h7-10,15,18-19,27H,5-6,11-14H2,1-4H3,(H3,23,24)(H,25,28)(H,26,29)/t15-,18-,19+/s2
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1.50E+3n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272537
PNG
((2R,3R)-N-[(S)-1-(4-Carbamimidoyl-benzylcarbamoyl)...)
Show SMILES CSCC[C@H](NC(=O)[C@H](NS(=O)(=O)Cc1ccccc1)[C@@H](C)O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C24H33N5O5S2/c1-16(30)21(29-36(33,34)15-18-6-4-3-5-7-18)24(32)28-20(12-13-35-2)23(31)27-14-17-8-10-19(11-9-17)22(25)26/h3-11,16,20-21,29-30H,12-15H2,1-2H3,(H3,25,26)(H,27,31)(H,28,32)/t16-,20+,21-/s2
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1.80E+3n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272558
PNG
(4-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(cc1)C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-18-6-10-20(11-7-18)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-4-8-19(9-5-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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2.48E+3n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
PGD2


(Homo sapiens (Human))
BDBM85347
PNG
(BWA868C | CAS_122021 | NSC_122021)
Show SMILES OC(CNn1c(CCCCCCC(O)=O)c(O)n(Cc2ccccc2)c1=O)C1CCCCC1
Show InChI InChI=1/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20,22,26,29,32H,1-2,4,7-10,13-18H2,(H,30,31)
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2.60E+3n/an/an/an/an/an/an/an/a



Shionogi & Co.

Curated by PDSP Ki Database




J Pharmacol Exp Ther 298: 411-9 (2001)


BindingDB Entry DOI: 10.7270/Q2028Q3C
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272479
PNG
((S)-2-[(2R,3S)-3-Methyl-2-(propane-1-sulfonylamino...)
Show SMILES CCCS(=O)(=O)N[C@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C22H36N6O5S/c1-4-12-34(32,33)28-19(14(3)5-2)22(31)27-17(10-11-18(23)29)21(30)26-13-15-6-8-16(9-7-15)20(24)25/h6-9,14,17,19,28H,4-5,10-13H2,1-3H3,(H2,23,29)(H3,24,25)(H,26,30)(H,27,31)/t14-,17-,19+/s2
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2.70E+3n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50272538
PNG
(2-({(1S,2S)-1-[(S)-1-(4-Carbamimidoyl-benzylcarbam...)
Show SMILES CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1/C27H36N6O7S/c1-3-16(2)23(33-41(39,40)15-19-6-4-5-7-20(19)27(37)38)26(36)32-21(12-13-22(28)34)25(35)31-14-17-8-10-18(11-9-17)24(29)30/h4-11,16,21,23,33H,3,12-15H2,1-2H3,(H2,28,34)(H3,29,30)(H,31,35)(H,32,36)(H,37,38)/t16-,21-,23-/s2
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3.13E+3n/an/an/an/an/an/an/an/a



Chugai Pharmaceutical Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 4533-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.044
BindingDB Entry DOI: 10.7270/Q29G5MN3
More data for this
Ligand-Target Pair
Progesterone Receptor (PR)


(Rattus norvegicus)
BDBM18656
PNG
((2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-...)
Show SMILES C[C@@H]1CN([C@@H](C)CN1C(=O)Nc1ccc(nc1)C(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F
Show InChI InChI=1/C21H19F6N5O/c1-12-11-32(19(33)30-15-4-6-18(29-9-15)21(25,26)27)13(2)10-31(12)16-5-3-14(8-28)17(7-16)20(22,23)24/h3-7,9,12-13H,10-11H2,1-2H3,(H,30,33)/t12-,13+/s2
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3.30E+3n/an/an/an/an/an/an/an/a



Astellas Pharma Inc.



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki=IC50/(1+[L]/Kd] where [L] is the concentration of labeled ligand a...


J Med Chem 49: 716-26 (2006)


Article DOI: 10.1021/jm050293c
BindingDB Entry DOI: 10.7270/Q2P84952
More data for this
Ligand-Target Pair
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