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Compile Data Set for Download or QSAR

Found 830 hits with Last Name = 'klein' and Initial = 's'   
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
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000485
PNG
((S)-2-(5-chlorospiro[2,3-dihydrobenzo[b]furan-2,1'...)
Show SMILES Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)N[C@@H]1CN2CCC1CC2 |wU:18.20,(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
Show InChI InChI=1S/C21H27ClN2O2/c22-16-10-15-12-21(6-2-1-3-7-21)26-19(15)17(11-16)20(25)23-18-13-24-8-4-14(18)5-9-24/h10-11,14,18H,1-9,12-13H2,(H,23,25)/t18-/m1/s1
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 0.190n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114534
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CC(C)C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C30H36N4O3/c1-19(2)14-27(26(30(36)37-3)17-20-6-4-9-25(15-20)28(32)33)34-29(35)23-12-10-22(11-13-23)24-8-5-7-21(16-24)18-31/h4-13,15-16,19,26-27H,14,17-18,31H2,1-3H3,(H3,32,33)(H,34,35)/t26-,27-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114539
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+]([O-])cc1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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 0.400n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50085393
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(3'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)14-17-5-3-7-21(13-17)24(28)29)31-26(33)19-11-9-18(10-12-19)20-6-4-8-22(15-20)25(30)32/h3-13,15-16,23H,14H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114544
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-4-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccncc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)15-17-4-3-5-21(14-17)23(26)27)29-24(30)20-8-6-18(7-9-20)19-10-12-28-13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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 0.5n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114543
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1[O-]
Show InChI InChI=1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
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 0.580n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14059
PNG
(4-hydroxy-3-[[(3S)-2-oxo-3-(9-thia-5-azabicyclo[4....)
Show SMILES NC(=N)c1ccc(O)c(CN2CC[C@H](NS(=O)(=O)c3cc4ncccc4s3)C2=O)c1 |r|
Show InChI InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
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 0.700 -51.7n/an/an/an/an/a7.522



Aventis Pharma



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...

J Med Chem 43: 3226-32 (2000)


Article DOI: 10.1021/jm000940u
BindingDB Entry DOI: 10.7270/Q25H7DHP
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114536
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES CC[C@@H](NC(=O)c1ccc(cc1)-c1cccc(CN)c1)[C@@H](Cc1cccc(c1)C(N)=N)C(=O)OC
Show InChI InChI=1S/C28H32N4O3/c1-3-25(24(28(34)35-2)16-18-6-4-9-23(14-18)26(30)31)32-27(33)21-12-10-20(11-13-21)22-8-5-7-19(15-22)17-29/h4-15,24-25H,3,16-17,29H2,1-2H3,(H3,30,31)(H,32,33)/t24-,25-/m1/s1
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 0.700n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114540
PNG
(3-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+](C)c1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)15-18-6-4-7-21(14-18)24(27)28)29-25(31)20-11-9-19(10-12-20)22-8-5-13-30(2)16-22/h4-14,16-17,23H,15H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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 0.800n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114537
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-2-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccn1
Show InChI InChI=1S/C25H26N4O3/c1-16(21(25(31)32-2)15-17-6-5-7-20(14-17)23(26)27)29-24(30)19-11-9-18(10-12-19)22-8-3-4-13-28-22/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,29,30)/t16-,21-/m1/s1
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 0.890n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000482
PNG
((R)-2-(5-chlorospiro[2,3-dihydrobenzo[b]furan-2,1'...)
Show SMILES Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)N[C@H]1CN2CCC1CC2 |wD:18.20,(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
Show InChI InChI=1S/C21H27ClN2O2/c22-16-10-15-12-21(6-2-1-3-7-21)26-19(15)17(11-16)20(25)23-18-13-24-8-4-14(18)5-9-24/h10-11,14,18H,1-9,12-13H2,(H,23,25)/t18-/m0/s1
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 0.890n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r|
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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 0.900n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM12597
PNG
(CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r|
Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1
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 0.900 -51.1n/an/an/an/an/a7.522



Aventis Pharma



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...

J Med Chem 43: 3226-32 (2000)


Article DOI: 10.1021/jm000940u
BindingDB Entry DOI: 10.7270/Q25H7DHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50114531
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(3'-dimethyl...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN(C)C)c1
Show InChI InChI=1S/C29H34N4O3/c1-19(26(29(35)36-4)17-20-7-5-10-25(15-20)27(30)31)32-28(34)23-13-11-22(12-14-23)24-9-6-8-21(16-24)18-33(2)3/h5-16,19,26H,17-18H2,1-4H3,(H3,30,31)(H,32,34)/t19-,26-/m1/s1
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 1n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000480
PNG
(2-(5-chlorospiro[2,3-dihydrobenzo[b]furan-2,1'-cyc...)
Show SMILES Clc1cc2CC3(CCCCC3)Oc2c(c1)C(=O)NC1CN2CCC1CC2 |(5.27,-4.79,;6.6,-5.56,;6.6,-7.11,;7.93,-7.88,;8.26,-9.38,;9.8,-9.54,;9.03,-10.87,;9.8,-12.21,;11.35,-12.21,;12.12,-10.87,;11.35,-9.52,;10.41,-8.14,;9.27,-7.11,;9.27,-5.55,;7.93,-4.79,;10.6,-4.77,;10.04,-3.34,;12.12,-5,;13.08,-3.79,;14.6,-4.1,;15.63,-2.95,;15.14,-1.5,;13.64,-1.18,;12.61,-2.34,;13.71,-3.05,;14.57,-2.32,)|
Show InChI InChI=1S/C21H27ClN2O2/c22-16-10-15-12-21(6-2-1-3-7-21)26-19(15)17(11-16)20(25)23-18-13-24-8-4-14(18)5-9-24/h10-11,14,18H,1-9,12-13H2,(H,23,25)
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 1.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000479
PNG
(7-Chloro-2,3,4,5-tetrahydro-benzo[b]oxepine-9-carb...)
Show SMILES Clc1cc2CCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.81,-7.51,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,;6.48,-4.43,;5.15,-5.2,;6.48,-2.88,;5.15,-2.11,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8,2.52,;6.62,1.82,;6.53,.27,;7.84,.39,;8.07,1.5,)|
Show InChI InChI=1S/C18H23ClN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
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 1.20n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114548
PNG
(2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1C
Show InChI InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
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 1.20n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000492
PNG
((zacopride)4-Amino-N-(1-aza-bicyclo[2.2.2]oct-3-yl...)
Show SMILES COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2 |(27.19,-33.96,;28.52,-34.73,;28.53,-36.27,;27.2,-37.04,;27.2,-38.58,;25.86,-39.35,;28.53,-39.36,;28.53,-40.89,;29.87,-38.58,;29.86,-37.03,;31.19,-36.26,;31.19,-34.72,;32.53,-37.02,;33.86,-36.25,;35.2,-37.02,;36.52,-36.25,;36.52,-34.71,;35.19,-33.94,;33.85,-34.71,;34.61,-36.04,;35.74,-34.91,)|
Show InChI InChI=1S/C15H20ClN3O2/c1-21-14-7-12(17)11(16)6-10(14)15(20)18-13-8-19-4-2-9(13)3-5-19/h6-7,9,13H,2-5,8,17H2,1H3,(H,18,20)
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 1.5n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000483
PNG
((BRL 43694)1-Methyl-1H-indazole-3-carboxylic acid ...)
Show SMILES CN1C2CCCC1CC(C2)NC(=O)c1nn(C)c2ccccc12 |THB:10:8:1:3.5.4|
Show InChI InChI=1S/C18H24N4O/c1-21-13-6-5-7-14(21)11-12(10-13)19-18(23)17-15-8-3-4-9-16(15)22(2)20-17/h3-4,8-9,12-14H,5-7,10-11H2,1-2H3,(H,19,23)
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 1.70n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000495
PNG
((ICS 205-930)1H-Indole-3-carboxylic acid 6-methyl-...)
Show SMILES CN1CC2CCC1CC(C2)OC(=O)c1c[nH]c2ccccc12 |THB:0:1:8.7.9:5.4,10:8:1.2:5.4|
Show InChI InChI=1S/C18H22N2O2/c1-20-11-12-6-7-13(20)9-14(8-12)22-18(21)16-10-19-17-5-3-2-4-15(16)17/h2-5,10,12-14,19H,6-9,11H2,1H3
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 1.70n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114528
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(4'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)15-17-4-3-5-22(14-17)24(28)29)31-26(33)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(30)32/h3-14,16,23H,15H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114547
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc[n+]([O-])c1
Show InChI InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)14-17-5-3-6-20(13-17)23(26)27)28-24(30)19-10-8-18(9-11-19)21-7-4-12-29(32)15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1
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 2n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000494
PNG
(7-Bromo-2,3,4,5-tetrahydro-benzo[b]oxepine-9-carbo...)
Show SMILES Brc1cc2CCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.81,-7.51,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,;6.48,-4.43,;5.15,-5.2,;6.48,-2.88,;5.15,-2.11,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8,2.52,;6.62,1.82,;6.53,.27,;7.84,.39,;8.07,1.5,)|
Show InChI InChI=1S/C18H23BrN2O2/c19-14-9-13-3-1-2-8-23-17(13)15(10-14)18(22)20-16-11-21-6-4-12(16)5-7-21/h9-10,12,16H,1-8,11H2,(H,20,22)
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 2.20n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114542
PNG
(4-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cc[n+](C)cc1
Show InChI InChI=1S/C26H28N4O3/c1-17(23(26(32)33-3)16-18-5-4-6-22(15-18)24(27)28)29-25(31)21-9-7-19(8-10-21)20-11-13-30(2)14-12-20/h4-15,17,23H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,23-/m1/s1
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 2.70n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114538
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidaz...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1c[nH]cn1
Show InChI InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)11-15-4-3-5-18(10-15)21(24)25)28-22(29)17-8-6-16(7-9-17)20-12-26-13-27-20/h3-10,12-14,19H,11H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)/t14-,19-/m1/s1
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 3n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114530
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CC1CCCCC1)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C33H40N4O3/c1-40-33(39)29(19-23-9-5-12-28(17-23)31(35)36)30(20-22-7-3-2-4-8-22)37-32(38)26-15-13-25(14-16-26)27-11-6-10-24(18-27)21-34/h5-6,9-18,22,29-30H,2-4,7-8,19-21,34H2,1H3,(H3,35,36)(H,37,38)/t29-,30-/m1/s1
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 4n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000487
PNG
(8-Chloro-3,4,5,6-tetrahydro-2H-benzo[b]oxocine-10-...)
Show SMILES Clc1cc2CCCCCOc2c(c1)C(=O)NC1CN2CCC1CC2 |(3.8,-7.5,;5.14,-6.73,;6.47,-7.5,;7.8,-6.73,;8.9,-7.82,;10.45,-7.82,;11.55,-6.73,;11.55,-5.19,;10.46,-4.09,;8.91,-4.08,;7.8,-5.18,;6.47,-4.42,;5.14,-5.19,;6.47,-2.88,;5.14,-2.11,;7.8,-2.11,;7.8,-.57,;9.19,.13,;9.27,1.65,;7.99,2.51,;6.61,1.81,;6.52,.27,;7.82,.39,;8.06,1.49,)|
Show InChI InChI=1S/C19H25ClN2O2/c20-15-10-14-4-2-1-3-9-24-18(14)16(11-15)19(23)21-17-12-22-7-5-13(17)6-8-22/h10-11,13,17H,1-9,12H2,(H,21,23)
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 4.70n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50085406
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)/t17-,23-/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50085406
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C26H27N3O3/c1-17(23(26(31)32-2)16-18-7-6-10-22(15-18)24(27)28)29-25(30)21-13-11-20(12-14-21)19-8-4-3-5-9-19/h3-15,17,23H,16H2,1-2H3,(H3,27,28)(H,29,30)/t17-,23-/m1/s1
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 5.30n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114541
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-imidazol-1...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-n1ccnc1
Show InChI InChI=1S/C23H25N5O3/c1-15(20(23(30)31-2)13-16-4-3-5-18(12-16)21(24)25)27-22(29)17-6-8-19(9-7-17)28-11-10-26-14-28/h3-12,14-15,20H,13H2,1-2H3,(H3,24,25)(H,27,29)/t15-,20-/m1/s1
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 6n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000489
PNG
(CHEMBL353993 | N-(1-Aza-bicyclo[2.2.2]oct-3-yl)-5-...)
Show SMILES COc1c(cc(Cl)cc1C(=O)NC1CN2CCC1CC2)C1CCCCC1 |(13.13,-7.36,;11.79,-8.15,;10.46,-7.38,;9.14,-8.16,;7.78,-7.38,;7.78,-5.84,;6.45,-5.07,;9.13,-5.07,;10.46,-5.82,;11.79,-5.05,;11.19,-3.63,;13.32,-5.24,;14.25,-4.02,;15.77,-4.3,;16.77,-3.14,;16.26,-1.68,;14.74,-1.39,;13.74,-2.57,;14.85,-3.27,;15.7,-2.53,;9.14,-9.7,;10.49,-10.45,;10.49,-12,;9.14,-12.77,;7.81,-12,;7.81,-10.47,)|
Show InChI InChI=1S/C21H29ClN2O2/c1-26-20-17(14-5-3-2-4-6-14)11-16(22)12-18(20)21(25)23-19-13-24-9-7-15(19)8-10-24/h11-12,14-15,19H,2-10,13H2,1H3,(H,23,25)
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 6.10n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM85330
PNG
(CAS_68647 | NSC_68647 | ONDANSETRON | Ondansetron ...)
Show SMILES Cc1nccn1CC1CCc2c(C1=O)c1ccccc1n2C
Show InChI InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
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 6.20n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50114545
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-(4-pyridin-3-...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccnc1
Show InChI InChI=1S/C25H26N4O3/c1-16(22(25(31)32-2)14-17-5-3-6-20(13-17)23(26)27)29-24(30)19-10-8-18(9-11-19)21-7-4-12-28-15-21/h3-13,15-16,22H,14H2,1-2H3,(H3,26,27)(H,29,30)/t16-,22-/m1/s1
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 8n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114526
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@H](NC(=O)c1ccc(cc1)-c1cccc(CN)c1)C(C)C
Show InChI InChI=1S/C29H34N4O3/c1-18(2)26(25(29(35)36-3)16-19-6-4-9-24(14-19)27(31)32)33-28(34)22-12-10-21(11-13-22)23-8-5-7-20(15-23)17-30/h4-15,18,25-26H,16-17,30H2,1-3H3,(H3,31,32)(H,33,34)/t25-,26-/m1/s1
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 8n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114529
PNG
((E)-(2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-c...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@H](NC(=O)c1ccc(cc1)-c1ccccc1)\C=C\c1ccccc1
Show InChI InChI=1S/C33H31N3O3/c1-39-33(38)29(22-24-11-8-14-28(21-24)31(34)35)30(20-15-23-9-4-2-5-10-23)36-32(37)27-18-16-26(17-19-27)25-12-6-3-7-13-25/h2-21,29-30H,22H2,1H3,(H3,34,35)(H,36,37)/b20-15+/t29-,30-/m1/s1
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 9.40n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114527
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](Cc1ccccc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C32H31N3O3/c1-38-32(37)28(20-23-11-8-14-27(19-23)30(33)34)29(21-22-9-4-2-5-10-22)35-31(36)26-17-15-25(16-18-26)24-12-6-3-7-13-24/h2-19,28-29H,20-21H2,1H3,(H3,33,34)(H,35,36)/t28-,29-/m1/s1
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 11n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000478
PNG
(2,3,4,5-Tetrahydro-benzo[b]oxepine-9-carboxylic ac...)
Show SMILES O=C(NC1CN2CCC1CC2)c1cccc2CCCCOc12 |(5.15,-2.11,;6.48,-2.88,;7.82,-2.11,;7.82,-.57,;9.21,.13,;9.29,1.65,;8.07,1.5,;7.84,.39,;6.53,.27,;6.62,1.82,;8,2.52,;6.48,-4.43,;5.15,-5.2,;5.15,-6.74,;6.48,-7.51,;7.82,-6.74,;9.03,-7.7,;10.52,-7.35,;11.18,-5.96,;10.52,-4.59,;9.03,-4.24,;7.82,-5.2,)|
Show InChI InChI=1S/C18H24N2O2/c21-18(19-16-12-20-9-7-13(16)8-10-20)15-6-3-5-14-4-1-2-11-22-17(14)15/h3,5-6,13,16H,1-2,4,7-12H2,(H,19,21)
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 14n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000484
PNG
(7-Chloro-2,2-dimethyl-2,3,4,5-tetrahydro-benzo[b]o...)
Show SMILES CC1(C)CCCc2cc(Cl)cc(C(=O)NC3CN4CCC3CC4)c2O1 |(13.36,-9.45,;12.03,-10.23,;12.42,-11.72,;11.13,-11.54,;9.56,-11.63,;8.61,-10.46,;8.93,-9.22,;7.58,-8.45,;7.58,-6.91,;6.25,-6.13,;8.92,-6.13,;10.25,-6.9,;11.58,-6.13,;11.04,-4.68,;13.1,-6.37,;14.08,-5.19,;15.6,-5.53,;16.65,-4.4,;15.6,-3.75,;14.71,-4.45,;13.63,-3.72,;14.68,-2.58,;16.19,-2.92,;10.25,-8.45,;11.54,-8.81,)|
Show InChI InChI=1S/C20H27ClN2O2/c1-20(2)7-3-4-14-10-15(21)11-16(18(14)25-20)19(24)22-17-12-23-8-5-13(17)6-9-23/h10-11,13,17H,3-9,12H2,1-2H3,(H,22,24)
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 16n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14057
PNG
(N-[(3S)-1-(4,7-diazabicyclo[4.3.0]nona-2,4,8,10-te...)
Show SMILES O=C1[C@H](CCN1Cc1cc2ccncc2[nH]1)NS(=O)(=O)c1cc2ncccc2s1 |r|
Show InChI InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1
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 18 -43.8n/an/an/an/an/a7.522



Aventis Pharma



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...

J Med Chem 43: 3226-32 (2000)


Article DOI: 10.1021/jm000940u
BindingDB Entry DOI: 10.7270/Q25H7DHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))		BDBM50114532
PNG
((R)-2-{[(Biphenyl-4-carbonyl)-amino]-methyl}-3-(3-...)
Show SMILES COC(=O)[C@@H](CNC(=O)c1ccc(cc1)-c1ccccc1)Cc1cccc(c1)C(N)=N
Show InChI InChI=1S/C25H25N3O3/c1-31-25(30)22(15-17-6-5-9-21(14-17)23(26)27)16-28-24(29)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3,(H3,26,27)(H,28,29)/t22-/m1/s1
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 20n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50062714
PNG
((2R,3R)-3-[(Biphenyl-4-carbonyl)-amino]-2-(3-carba...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CCc1ccccc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C33H33N3O3/c1-39-33(38)29(22-24-11-8-14-28(21-24)31(34)35)30(20-15-23-9-4-2-5-10-23)36-32(37)27-18-16-26(17-19-27)25-12-6-3-7-13-25/h2-14,16-19,21,29-30H,15,20,22H2,1H3,(H3,34,35)(H,36,37)/t29-,30-/m1/s1
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 21n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Coagulation factor Xa

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM14058
PNG
(CHEMBL316053 | N-[(3S)-1-[(1-aminoisoquinolin-7-yl...)
Show SMILES Nc1nccc2ccc(CN3CC[C@H](NS(=O)(=O)c4cc5ncccc5s4)C3=O)cc12 |r|
Show InChI InChI=1S/C21H19N5O3S2/c22-20-15-10-13(3-4-14(15)5-8-24-20)12-26-9-6-16(21(26)27)25-31(28,29)19-11-17-18(30-19)2-1-7-23-17/h1-5,7-8,10-11,16,25H,6,9,12H2,(H2,22,24)/t16-/m0/s1
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 22 -43.3n/an/an/an/an/a7.522



Aventis Pharma



Assay Description
The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...

J Med Chem 43: 3226-32 (2000)


Article DOI: 10.1021/jm000940u
BindingDB Entry DOI: 10.7270/Q25H7DHP
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000486
PNG
(CHEMBL368992 | N-(1-Aza-bicyclo[2.2.2]oct-3-yl)-2-...)
Show SMILES CCC(C)Oc1c(cc(Cl)cc1C(=O)NC1CN2CCC1CC2)C1CCCCC1 |(9.13,-5.17,;8.18,-5.01,;7.85,-4.11,;8.31,-3.27,;6.58,-4.11,;5.23,-3.35,;3.93,-4.14,;2.57,-3.35,;2.57,-1.81,;1.24,-1.03,;3.91,-1.03,;5.23,-1.79,;6.02,-.61,;5.51,.79,;7.67,-.72,;8.65,.66,;10.18,.85,;10.81,2.23,;9.61,2.53,;9,1.57,;7.73,1.9,;8.36,3.32,;9.9,3.5,;3.93,-5.68,;2.58,-6.44,;2.6,-7.97,;3.93,-8.76,;5.26,-7.97,;5.26,-6.43,)|
Show InChI InChI=1S/C24H35ClN2O2/c1-3-16(2)29-23-20(17-7-5-4-6-8-17)13-19(25)14-21(23)24(28)26-22-15-27-11-9-18(22)10-12-27/h13-14,16-18,22H,3-12,15H2,1-2H3,(H,26,28)
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>30n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50114548
PNG
(2-{4-[(1R,2R)-3-(3-Carbamimidoyl-phenyl)-2-methoxy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1C
Show InChI InChI=1S/C26H28N4O3/c1-17(22(26(32)33-3)16-18-7-6-8-21(15-18)24(27)28)29-25(31)20-12-10-19(11-13-20)23-9-4-5-14-30(23)2/h4-15,17,22H,16H2,1-3H3,(H3-,27,28,29,31)/p+1/t17-,22-/m1/s1
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 36n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50114543
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1-oxy-pyr...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc[n+]1[O-]
Show InChI InChI=1S/C25H26N4O4/c1-16(21(25(31)33-2)15-17-6-5-7-20(14-17)23(26)27)28-24(30)19-11-9-18(10-12-19)22-8-3-4-13-29(22)32/h3-14,16,21H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,21-/m1/s1
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 36n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory potency against Trypsin

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50114530
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CC1CCCCC1)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C33H40N4O3/c1-40-33(39)29(19-23-9-5-12-28(17-23)31(35)36)30(20-22-7-3-2-4-8-22)37-32(38)26-15-13-25(14-16-26)27-11-6-10-24(18-27)21-34/h5-6,9-18,22,29-30H,2-4,7-8,19-21,34H2,1H3,(H3,35,36)(H,37,38)/t29-,30-/m1/s1
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 36n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human trypsin

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50114534
PNG
((2R,3R)-3-[(3'-Aminomethyl-biphenyl-4-carbonyl)-am...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](CC(C)C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1
Show InChI InChI=1S/C30H36N4O3/c1-19(2)14-27(26(30(36)37-3)17-20-6-4-9-25(15-20)28(32)33)34-29(35)23-12-10-22(11-13-23)24-8-5-7-21(16-24)18-31/h4-13,15-16,19,26-27H,14,17-18,31H2,1-3H3,(H3,32,33)(H,34,35)/t26-,27-/m1/s1
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 38n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human trypsin

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Serine protease 1


(Homo sapiens (Human))		BDBM50114528
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[(4'-carbamoy...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C27H28N4O4/c1-16(23(27(34)35-2)15-17-4-3-5-22(14-17)24(28)29)31-26(33)21-12-8-19(9-13-21)18-6-10-20(11-7-18)25(30)32/h3-14,16,23H,15H2,1-2H3,(H3,28,29)(H2,30,32)(H,31,33)/t16-,23-/m1/s1
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 42n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human trypsin

Bioorg Med Chem Lett 12: 1667-70 (2002)


BindingDB Entry DOI: 10.7270/Q2GM86MR
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))		BDBM50114546
PNG
((2R,3R)-2-(3-Carbamimidoyl-benzyl)-3-[4-(1H-imidaz...)
Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1ncc[nH]1
Show InChI InChI=1S/C23H25N5O3/c1-14(19(23(30)31-2)13-15-4-3-5-18(12-15)20(24)25)28-22(29)17-8-6-16(7-9-17)21-26-10-11-27-21/h3-12,14,19H,13H2,1-2H3,(H3,24,25)(H,26,27)(H,28,29)/t14-,19-/m1/s1
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 46n/an/an/an/an/an/an/an/a



Aventis Pharmaceuticals

Curated by ChEMBL


Assay Description
Inibition of Coagulation factor Xa

Bioorg Med Chem Lett 12: 1671-4 (2002)


BindingDB Entry DOI: 10.7270/Q2BV7FXG
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 3A/3B


(Rattus norvegicus-RAT)		BDBM50000488
PNG
(CHEMBL171070 | N-(1-Aza-bicyclo[2.2.2]oct-3-yl)-5-...)
Show SMILES COc1ccc(Cl)cc1C(=O)NC1CN2CCC1CC2 |(11.79,-11.86,;11.78,-10.32,;10.45,-9.55,;9.13,-10.32,;7.78,-9.55,;7.78,-8.01,;6.45,-7.24,;9.12,-7.24,;10.45,-8,;11.78,-7.22,;11.55,-5.7,;13.21,-7.78,;14.42,-6.81,;15.83,-7.45,;17.06,-6.56,;16.19,-5.72,;15.17,-6.24,;14.26,-5.28,;15.52,-4.39,;16.92,-5.02,)|
Show InChI InChI=1S/C15H19ClN2O2/c1-20-14-3-2-11(16)8-12(14)15(19)17-13-9-18-6-4-10(13)5-7-18/h2-3,8,10,13H,4-7,9H2,1H3,(H,17,19)
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 47n/an/an/an/an/an/an/an/a



Rh£ne-Poulenc Rorer Central Research

Curated by ChEMBL


Assay Description
Displacement of the 5-hydroxytryptamine 3 receptor ligand [3H]GR-65630 from rat brain cortical membranes.

J Med Chem 35: 895-903 (1992)


BindingDB Entry DOI: 10.7270/Q2SJ1M77
More data for this
Ligand-Target Pair
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