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Compile Data Set for Download or QSAR

Found 143 hits with Last Name = 'smith' and Initial = 'gm'   
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
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50454822
PNG
(CHEMBL2062141 | L-370518)
Show SMILES [H][C@@](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC)(C(=O)C(=O)NC)[C@@]1([H])CC[C@H](N)CC1 |wU:1.0,wD:12.13,5.4,32.34,28.30,(9.54,-15.25,;8.45,-16.34,;7.42,-17.49,;5.92,-17.17,;5.44,-15.7,;4.89,-18.31,;5.21,-19.82,;3.87,-20.59,;2.73,-19.56,;3.35,-18.15,;2.58,-16.82,;3.35,-15.48,;1.04,-16.82,;.27,-15.48,;1.04,-14.15,;2.58,-14.15,;3.35,-12.82,;2.58,-11.48,;1.04,-11.48,;.27,-12.82,;.27,-18.15,;-1.27,-18.15,;7.98,-14.88,;6.47,-14.56,;9.01,-13.73,;10.51,-14.05,;8.53,-12.27,;9.56,-11.12,;9.96,-16.66,;8.87,-17.75,;10.99,-15.52,;12.5,-15.84,;12.97,-17.3,;14.48,-17.62,;11.94,-18.45,;10.44,-18.13,)|
Show InChI InChI=1S/C25H37N5O4/c1-27-19(15-16-7-4-3-5-8-16)25(34)30-14-6-9-20(30)23(32)29-21(22(31)24(33)28-2)17-10-12-18(26)13-11-17/h3-5,7-8,17-21,27H,6,9-15,26H2,1-2H3,(H,28,33)(H,29,32)/t17-,18-,19-,20+,21+/m1/s1
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0.0900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50057828
PNG
((S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrroli...)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:21.24,wD:1.0,(8.37,-6.36,;9.7,-5.59,;9.7,-4.05,;11.04,-3.28,;12.58,-3.28,;13.35,-1.94,;12.56,-.61,;11.02,-.62,;10.27,-1.96,;8.35,-3.28,;8.35,-1.74,;7.03,-.97,;5.69,-1.74,;5.69,-3.28,;7.03,-4.05,;11.05,-6.36,;11.05,-7.9,;12.36,-5.59,;12.52,-4.05,;14.03,-3.73,;14.8,-5.05,;13.77,-6.2,;14.1,-7.71,;12.96,-8.74,;15.57,-8.18,;16.72,-7.15,;18.17,-7.61,;18.09,-8.95,;19.1,-10.37,;17.98,-11.46,;19.06,-12.54,;18.09,-10.21,;17.07,-8.71,)|
Show InChI InChI=1S/C27H36N4O2/c28-22-15-13-19(14-16-22)18-30-26(32)23-12-7-17-31(23)27(33)25(29)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22-25H,7,12-18,28-29H2,(H,30,32)/t19?,22?,23-,25+/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50318494
PNG
(3-ethyl 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,...)
Show SMILES CCOC(=O)C1=C(C)N=C(C)C(C1c1cccc(c1)[N+]([O-])=O)C(=O)OC |c:5,t:8|
Show InChI InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,14,16H,5H2,1-4H3
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0.25n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50336640
PNG
((nifedipine) 2,6-Dimethyl-4-(2-nitro-phenyl)-1,4-d...)
Show SMILES COC(=O)C1C(C(C(=O)OC)=C(C)N=C1C)c1ccccc1[N+]([O-])=O |c:13,t:10|
Show InChI InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,13,15H,1-4H3
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50016400
PNG
(2,6-Dimethyl-4-(2-methylsulfanyl-3-nitro-phenyl)-1...)
Show SMILES CCOC(=O)C1=C(C)[N-]C(C)=C(C1c1cccc(c1SC)[N+]([O-])=O)C(=[OH+])OCC |c:5,10|
Show InChI InChI=1S/C20H24N2O6S/c1-6-27-19(23)15-11(3)21-12(4)16(20(24)28-7-2)17(15)13-9-8-10-14(22(25)26)18(13)29-5/h8-10,17H,6-7H2,1-5H3,(H,21,23,24)
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1n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50164268
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062623
PNG
((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...)
Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)|
Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062634
PNG
((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)|
Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062628
PNG
((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)|
Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366827
PNG
(CHEMBL125181 | L-371912)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)|
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
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4.90n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452435
PNG
(CHEMBL2110302)
Show SMILES [H][C@@]12[C@@H](C(=O)OCC)[C@@](C)(Sc3ccc(cc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:12:11:2:23.21.20,15:16:2:23.21.20,24:23:2:16.10.11|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)14-10(3)20-19(4)16(18(23)27-6-2)15(14)12-9-11(21(24)25)7-8-13(12)28-19/h7-9,15-16,22H,5-6H2,1-4H3/b17-14+/t15-,16+,19-/m1/s1
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30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062624
PNG
((S)-1-(2,3-Dihydro-benzo[1,4]dioxine-2-carbonyl)-p...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2COc3ccccc3O2)CC1 |wU:9.8,(15.05,-.52,;14.47,-1.96,;14.44,-3.4,;15.77,-5.05,;14.58,-6.38,;14.98,-7.87,;14.35,-9.26,;12.84,-9.43,;12.21,-10.82,;11.93,-8.19,;12.4,-6.73,;11.16,-5.82,;9.93,-6.73,;10.4,-8.19,;9.49,-9.43,;10.12,-10.82,;7.95,-9.26,;7.33,-7.85,;5.81,-7.68,;4.91,-8.91,;3.4,-8.75,;2.47,-9.98,;3.09,-11.4,;4.63,-11.57,;5.51,-10.33,;7.05,-10.5,;14.56,-4.85,;13.28,-3.29,)|
Show InChI InChI=1S/C21H29N3O4/c22-15-9-7-14(8-10-15)12-23-20(25)16-4-3-11-24(16)21(26)19-13-27-17-5-1-2-6-18(17)28-19/h1-2,5-6,14-16,19H,3-4,7-13,22H2,(H,23,25)/t14?,15?,16-,19?/m0/s1
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards thrombin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50016398
PNG
(2,6-Dimethyl-4-(2-methylsulfanyl-5-nitro-phenyl)-1...)
Show SMILES CCOC([O-])=C1C(C(C(=[OH+])OCC)=C(C)N=C1C)c1cc(ccc1SC)[N+]([O-])=O |w:3.3,c:15,t:12|
Show InChI InChI=1S/C20H24N2O6S/c1-6-27-19(23)16-11(3)21-12(4)17(20(24)28-7-2)18(16)14-10-13(22(25)26)8-9-15(14)29-5/h8-10,18,23H,6-7H2,1-5H3
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80n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452433
PNG
(CHEMBL2110168)
Show SMILES [H][C@@]12[C@H](C(=O)OCC)[C@@](C)(Sc3c(cccc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:15:16:2:23.21.20,12:11:2:23.21.20,24:23:2:11.10.16|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)13-10(3)20-19(4)15(18(23)27-6-2)14(13)11-8-7-9-12(21(24)25)16(11)28-19/h7-9,14-15,22H,5-6H2,1-4H3/b17-13+/t14-,15-,19-/m1/s1
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250n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452434
PNG
(CHEMBL2110303)
Show SMILES [H][C@@]12[C@@H](C(=O)OCC)[C@@](C)(Sc3ccccc13)N=C(C)\C2=C(\O)OCC |t:19,THB:15:16:2:20.18.17,12:11:2:20.18.17,21:20:2:10.16.11|
Show InChI InChI=1S/C19H23NO4S/c1-5-23-17(21)14-11(3)20-19(4)16(18(22)24-6-2)15(14)12-9-7-8-10-13(12)25-19/h7-10,15-16,21H,5-6H2,1-4H3/b17-14+/t15-,16+,19-/m1/s1
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500n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452432
PNG
(CHEMBL2110169)
Show SMILES [H][C@@]12[C@H](C(=O)OCC)[C@@](C)(Sc3ccc(cc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:12:11:2:23.21.20,15:16:2:23.21.20,24:23:2:16.10.11|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)14-10(3)20-19(4)16(18(23)27-6-2)15(14)12-9-11(21(24)25)7-8-13(12)28-19/h7-9,15-16,22H,5-6H2,1-4H3/b17-14+/t15-,16-,19-/m1/s1
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650n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50164268
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1
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860n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity towards trypsin was determined


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452430
PNG
(CHEMBL2110298)
Show SMILES [H][C@@]12[C@@H](C(=O)OCC)[C@@](C)(Sc3cc(ccc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:24:23:2:10.11.16,12:11:2:23.21.20,15:16:2:23.21.20|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)14-10(3)20-19(4)16(18(23)27-6-2)15(14)12-8-7-11(21(24)25)9-13(12)28-19/h7-9,15-16,22H,5-6H2,1-4H3/b17-14+/t15-,16+,19-/m1/s1
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3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452431
PNG
(CHEMBL2110167)
Show SMILES [H][C@@]12[C@H](C(=O)OCC)[C@@](C)(Sc3cc(ccc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:24:23:2:10.11.16,12:11:2:23.21.20,15:16:2:23.21.20|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)14-10(3)20-19(4)16(18(23)27-6-2)15(14)12-8-7-11(21(24)25)9-13(12)28-19/h7-9,15-16,22H,5-6H2,1-4H3/b17-14+/t15-,16-,19-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452429
PNG
(CHEMBL2110170)
Show SMILES [H][C@@]12[C@H](C(=O)OCC)[C@@](C)(Sc3ccccc13)N=C(C)\C2=C(\O)OCC |t:19,THB:15:16:2:20.18.17,12:11:2:20.18.17,21:20:2:10.16.11|
Show InChI InChI=1S/C19H23NO4S/c1-5-23-17(21)14-11(3)20-19(4)16(18(22)24-6-2)15(14)12-9-7-8-10-13(12)25-19/h7-10,15-16,21H,5-6H2,1-4H3/b17-14+/t15-,16-,19-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Calcium channel (Type L)


(Homo sapiens (Human))
BDBM50452436
PNG
(CHEMBL2110301)
Show SMILES [H][C@@]12[C@@H](C(=O)OCC)[C@@](C)(Sc3c(cccc13)[N+]([O-])=O)N=C(C)\C2=C(\O)OCC |t:22,THB:15:16:2:23.21.20,12:11:2:23.21.20,24:23:2:11.10.16|
Show InChI InChI=1S/C19H22N2O6S/c1-5-26-17(22)13-10(3)20-19(4)15(18(23)27-6-2)14(13)11-8-7-9-12(21(24)25)16(11)28-19/h7-9,14-15,22H,5-6H2,1-4H3/b17-13+/t14-,15+,19-/m1/s1
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6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of [3H]nitrendipine binding to L-type calcium channel dihydropyridine site of porcine cardiac sarcolemma membrane vesicles


J Med Chem 30: 690-5 (1987)


BindingDB Entry DOI: 10.7270/Q2BC404T
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50005463
PNG
((R)-1H-Indole-2-carboxylic acid (1-methyl-2-oxo-5-...)
Show SMILES CN1c2ccccc2C(=N[C@H](NC(=O)c2cc3ccccc3[nH]2)C1=O)c1ccccc1 |r,c:9|
Show InChI InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50228290
PNG
(CHEMBL1907959)
Show SMILES [H][C@]1(CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O)NC(=O)c1cc2ccccc2[nH]1 |r|
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062628
PNG
((S)-1-((S)-2-Amino-2-cyclohexyl-acetyl)-pyrrolidin...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:14.16,wD:1.0,(3.03,-10.18,;3.66,-11.59,;2.76,-12.82,;1.22,-12.66,;.33,-13.91,;.94,-15.32,;2.48,-15.48,;3.39,-14.24,;5.18,-11.75,;5.81,-13.15,;6.09,-10.51,;5.62,-9.04,;6.86,-8.14,;8.11,-9.04,;7.63,-10.51,;8.54,-11.75,;7.91,-13.15,;10.07,-11.59,;10.68,-10.19,;10.27,-8.7,;10.27,-7.16,;8.99,-5.6,;10.18,-4.27,;10.75,-2.83,;10.16,-5.72,;11.47,-7.37,)|
Show InChI InChI=1S/C20H36N4O2/c21-16-10-8-14(9-11-16)13-23-19(25)17-7-4-12-24(17)20(26)18(22)15-5-2-1-3-6-15/h14-18H,1-13,21-22H2,(H,23,25)/t14?,16?,17-,18-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50228291
PNG
(CHEMBL296718)
Show SMILES CC(C)(C)OC(=O)CN1c2ccccc2CCC(NCc2ccc3ccccc3c2)C1=O
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n/an/a 4n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50164268
PNG
((S)-1-(9-Hydroxy-9H-fluorene-9-carbonyl)-pyrrolidi...)
Show SMILES N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc23)CC1 |wU:9.8,4.4,wD:1.0,(9.04,3.54,;7.74,2.72,;6.37,3.44,;5.07,2.63,;5.13,1.09,;3.83,.27,;2.46,.99,;1.17,.16,;1.22,-1.38,;-.2,.88,;.28,2.35,;-.97,3.26,;-2.21,2.35,;-1.74,.88,;-2.49,-.45,;-1.72,-1.78,;-4.03,-.45,;-3.28,-1.78,;-4.41,1.06,;-3.65,2.42,;-4.44,3.73,;-5.98,3.71,;-6.74,2.35,;-5.96,1.04,;-6.48,-.54,;-7.82,-1.31,;-7.85,-2.85,;-6.52,-3.64,;-5.17,-2.88,;-5.15,-1.34,;6.49,.37,;7.79,1.18,)|
Show InChI InChI=1S/C26H31N3O3/c27-18-13-11-17(12-14-18)16-28-24(30)23-10-5-15-29(23)25(31)26(32)21-8-3-1-6-19(21)20-7-2-4-9-22(20)26/h1-4,6-9,17-18,23,32H,5,10-16,27H2,(H,28,30)/t17-,18-,23-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110881
PNG
(4-(2-oxo-3-(4-(5-phenylpentylthio)phenoxy)propoxy)...)
Show SMILES OC(=O)c1ccc(OCC(=O)COc2ccc(SCCCCCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H28O5S/c28-23(19-31-24-12-10-22(11-13-24)27(29)30)20-32-25-14-16-26(17-15-25)33-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,29,30)
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n/an/a 4n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50228287
PNG
(CHEMBL1907960)
Show SMILES [H][C@]1(CCc2ccccc2N(CC(=O)OC(C)(C)C)C1=O)NC(=O)c1ccc2ccccc2c1 |r|
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n/an/a 4.20n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062631
PNG
((S)-1-(3-Phenyl-heptanoyl)-pyrrolidine-2-carboxyli...)
Show SMILES CCCCC(CC(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1)c1ccccc1 |wU:12.13,(-.6,-12.34,;.31,-11.1,;1.84,-11.24,;2.74,-10,;4.27,-10.15,;4.9,-11.56,;6.43,-11.72,;7.05,-13.13,;7.34,-10.47,;6.71,-8.91,;8.11,-8.11,;9.35,-9.01,;8.88,-10.47,;9.77,-11.72,;9.15,-13.13,;11.31,-11.56,;11.93,-10.16,;11.52,-8.67,;12.71,-7.34,;11.41,-5.69,;11.43,-4.24,;11.99,-2.8,;10.24,-5.57,;11.52,-7.13,;5.17,-8.91,;3.83,-8.16,;3.83,-6.6,;5.16,-5.84,;6.49,-6.6,;6.5,-8.13,)|
Show InChI InChI=1S/C25H39N3O2/c1-2-3-8-21(20-9-5-4-6-10-20)17-24(29)28-16-7-11-23(28)25(30)27-18-19-12-14-22(26)15-13-19/h4-6,9-10,19,21-23H,2-3,7-8,11-18,26H2,1H3,(H,27,30)/t19?,21?,22?,23-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50366827
PNG
(CHEMBL125181 | L-371912)
Show SMILES CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CC[C@H](N)CC1 |wU:16.18,21.22,wD:2.1,24.26,(.43,-4.06,;1.52,-5.16,;3.02,-4.76,;3.15,-3.22,;1.89,-2.34,;2.88,-1.15,;2.33,.28,;.82,.53,;-.16,-.66,;.38,-2.08,;4.42,-5.41,;4.55,-6.95,;5.68,-4.53,;5.69,-2.99,;7.17,-2.53,;8.05,-3.8,;7.12,-5.02,;7.89,-6.35,;7.87,-7.89,;9.38,-5.96,;10.46,-7.04,;11.78,-6.27,;13.32,-6.27,;14.89,-4.99,;16.21,-6.19,;17.54,-5.41,;14.77,-6.16,;13.11,-7.46,)|
Show InChI InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18-,19-,20+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cholecystokinin receptor


(RAT)
BDBM50228280
PNG
(CHEMBL47186)
Show SMILES CC(C)(C)OC(=O)CN1c2ccccc2CCC(NC(=O)c2cc3ccccc3[nH]2)C1=O
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n/an/a 7n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50018287
PNG
((R)-{3-[(Naphthalene-2-carbonyl)-amino]-2-oxo-2,3,...)
Show SMILES CC(C)(C)OC(=O)CN1c2ccccc2CCC(NC(=O)c2ccc3ccccc3c2)C1=O
Show InChI InChI=1S/C27H28N2O4/c1-27(2,3)33-24(30)17-29-23-11-7-6-9-19(23)14-15-22(26(29)32)28-25(31)21-13-12-18-8-4-5-10-20(18)16-21/h4-13,16,22H,14-15,17H2,1-3H3,(H,28,31)
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n/an/a 7.5n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110846
PNG
(4-(3-(4-(decyloxy)phenoxy)-2-oxopropoxy)benzoic ac...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-18-30-23-14-16-25(17-15-23)32-20-22(27)19-31-24-12-10-21(11-13-24)26(28)29/h10-17H,2-9,18-20H2,1H3,(H,28,29)
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n/an/a 8n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by bilayer assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062634
PNG
((S)-1-[3-(4-Hydroxy-phenyl)-2-phenyl-propionyl]-py...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccc(O)cc2)c2ccccc2)CC1 |wU:9.8,(13.42,-3.24,;12.86,-4.67,;11.67,-6,;12.95,-7.56,;12.95,-9.1,;13.36,-10.6,;12.74,-11.99,;11.2,-12.16,;10.57,-13.57,;10.31,-10.92,;10.78,-9.45,;9.54,-8.54,;8.29,-9.45,;8.77,-10.92,;7.86,-12.16,;8.47,-13.57,;6.33,-11.99,;5.7,-10.6,;4.16,-10.43,;3.27,-11.68,;1.73,-11.52,;1.1,-10.11,;-.42,-9.94,;2.01,-8.87,;3.54,-9.03,;5.42,-13.25,;3.89,-13.08,;2.99,-14.33,;3.61,-15.73,;5.14,-15.89,;6.05,-14.65,;14.14,-7.77,;12.83,-6.12,)|
Show InChI InChI=1S/C27H35N3O3/c28-22-12-8-20(9-13-22)18-29-26(32)25-7-4-16-30(25)27(33)24(21-5-2-1-3-6-21)17-19-10-14-23(31)15-11-19/h1-3,5-6,10-11,14-15,20,22,24-25,31H,4,7-9,12-13,16-18,28H2,(H,29,32)/t20?,22?,24?,25-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062623
PNG
((S)-1-[2-Hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-ac...)
Show SMILES COc1cc(ccc1O)C(O)C(=O)N1CCC[C@H]1C(=O)NCC1CCC(N)CC1 |wU:17.19,(10.89,-2.92,;9.36,-2.86,;8.54,-4.14,;9.45,-5.36,;8.84,-6.78,;7.33,-6.96,;6.4,-5.72,;7.03,-4.3,;6.1,-3.05,;9.77,-8.01,;8.86,-9.24,;11.28,-8.17,;11.91,-9.57,;12.19,-6.93,;11.72,-5.47,;12.95,-4.57,;14.21,-5.47,;13.72,-6.93,;14.63,-8.17,;14,-9.57,;16.16,-8.01,;16.77,-6.61,;16.37,-5.12,;17.56,-3.8,;16.26,-2.15,;16.28,-.71,;16.84,.74,;15.09,-2.03,;16.37,-3.59,)|
Show InChI InChI=1S/C21H31N3O5/c1-29-18-11-14(6-9-17(18)25)19(26)21(28)24-10-2-3-16(24)20(27)23-12-13-4-7-15(22)8-5-13/h6,9,11,13,15-16,19,25-26H,2-5,7-8,10,12,22H2,1H3,(H,23,27)/t13?,15?,16-,19?/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110859
PNG
(CHEMBL26200 | {4-[3-(4-Decyloxy-phenoxy)-2-oxo-pro...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(CC(O)=O)cc2)cc1
Show InChI InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-18-31-24-14-16-26(17-15-24)33-21-23(28)20-32-25-12-10-22(11-13-25)19-27(29)30/h10-17H,2-9,18-21H2,1H3,(H,29,30)
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n/an/a 17n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110854
PNG
(4-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-3-nitro-b...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(cc2[N+]([O-])=O)C(O)=O)cc1
Show InChI InChI=1S/C26H33NO8/c1-2-3-4-5-6-7-8-9-16-33-22-11-13-23(14-12-22)34-18-21(28)19-35-25-15-10-20(26(29)30)17-24(25)27(31)32/h10-15,17H,2-9,16,18-19H2,1H3,(H,29,30)
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n/an/a 20n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110873
PNG
(4-[3-(4-Dodecyloxy-phenoxy)-2-oxo-propoxy]-benzoic...)
Show SMILES CCCCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C28H38O6/c1-2-3-4-5-6-7-8-9-10-11-20-32-25-16-18-27(19-17-25)34-22-24(29)21-33-26-14-12-23(13-15-26)28(30)31/h12-19H,2-11,20-22H2,1H3,(H,30,31)
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n/an/a 26n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50228283
PNG
(CHEMBL297816)
Show SMILES CC(C)(C)OC(=O)CN1c2ccccc2CCC(NC(=O)c2ccc(Cl)c(Cl)c2)C1=O
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n/an/a 28n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110846
PNG
(4-(3-(4-(decyloxy)phenoxy)-2-oxopropoxy)benzoic ac...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-18-30-23-14-16-25(17-15-23)32-20-22(27)19-31-24-12-10-21(11-13-24)26(28)29/h10-17H,2-9,18-20H2,1H3,(H,28,29)
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n/an/a 30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110875
PNG
(5-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-pentanoic...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COCCCCC(O)=O)cc1
Show InChI InChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-10-18-29-22-13-15-23(16-14-22)30-20-21(25)19-28-17-11-9-12-24(26)27/h13-16H,2-12,17-20H2,1H3,(H,26,27)
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n/an/a 30n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110865
PNG
(3-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxymethyl]-ben...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COCc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-17-32-25-13-15-26(16-14-25)33-21-24(28)20-31-19-22-11-10-12-23(18-22)27(29)30/h10-16,18H,2-9,17,19-21H2,1H3,(H,29,30)
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n/an/a 35n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(RAT)
BDBM50228284
PNG
(CHEMBL47296)
Show SMILES O=C(NC1CCc2ccccc2N(Cc2ccccc2)C1=O)c1cc2ccccc2[nH]1
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n/an/a 35n/an/an/an/an/an/a



Merck Sharp& Dohme Research Laboratories

Curated by ChEMBL




J Med Chem 32: 1681-5 (1989)

More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110872
PNG
(4-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxymethyl]-ben...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COCc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-18-32-25-14-16-26(17-15-25)33-21-24(28)20-31-19-22-10-12-23(13-11-22)27(29)30/h10-17H,2-9,18-21H2,1H3,(H,29,30)
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n/an/a 40n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110884
PNG
(4-[3-(4-Octyloxy-phenoxy)-2-oxo-propoxy]-benzoic a...)
Show SMILES CCCCCCCCOc1ccc(OCC(=O)COc2ccc(cc2)C(O)=O)cc1
Show InChI InChI=1S/C24H30O6/c1-2-3-4-5-6-7-16-28-21-12-14-23(15-13-21)30-18-20(25)17-29-22-10-8-19(9-11-22)24(26)27/h8-15H,2-7,16-18H2,1H3,(H,26,27)
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n/an/a 46n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110879
PNG
(4-{2-Oxo-3-[4-(5-phenyl-pentyloxy)-phenoxy]-propox...)
Show SMILES OC(=O)c1ccc(OCC(=O)COc2ccc(OCCCCCc3ccccc3)cc2)cc1
Show InChI InChI=1S/C27H28O6/c28-23(19-32-25-12-10-22(11-13-25)27(29)30)20-33-26-16-14-24(15-17-26)31-18-6-2-5-9-21-7-3-1-4-8-21/h1,3-4,7-8,10-17H,2,5-6,9,18-20H2,(H,29,30)
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n/an/a 48n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062637
PNG
((S)-1-[2-(3,4,5-Trimethoxy-phenyl)-acetyl]-pyrroli...)
Show SMILES COc1cc(CC(=O)N2CCC[C@H]2C(=O)NCC2CCC(N)CC2)cc(OC)c1OC |wU:12.13,(-.58,-12.31,;.03,-13.72,;1.57,-13.88,;2.47,-12.65,;4,-12.81,;4.91,-11.57,;6.44,-11.73,;7.05,-13.14,;7.35,-10.48,;6.86,-9.01,;8.12,-8.12,;9.36,-9.01,;8.89,-10.48,;9.78,-11.73,;9.15,-13.14,;11.32,-11.57,;11.94,-10.17,;11.53,-8.68,;11.53,-7.14,;10.25,-5.57,;11.44,-4.24,;11.99,-2.81,;11.41,-5.69,;12.72,-7.35,;4.63,-14.21,;3.72,-15.46,;4.35,-16.87,;3.44,-18.1,;2.19,-15.3,;1.28,-16.54,;-.25,-16.38,)|
Show InChI InChI=1S/C23H35N3O5/c1-29-19-11-16(12-20(30-2)22(19)31-3)13-21(27)26-10-4-5-18(26)23(28)25-14-15-6-8-17(24)9-7-15/h11-12,15,17-18H,4-10,13-14,24H2,1-3H3,(H,25,28)/t15?,17?,18-/m0/s1
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n/an/a 50n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110888
PNG
(3-[3-(4-Decyloxy-phenoxy)-2-oxo-propoxy]-benzoic a...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C26H34O6/c1-2-3-4-5-6-7-8-9-17-30-23-13-15-24(16-14-23)31-19-22(27)20-32-25-12-10-11-21(18-25)26(28)29/h10-16,18H,2-9,17,19-20H2,1H3,(H,28,29)
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n/an/a 50n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50062620
PNG
((S)-1-(2,3-Diphenyl-propionyl)-pyrrolidine-2-carbo...)
Show SMILES NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C(Cc2ccccc2)c2ccccc2)CC1 |wU:9.8,(11.99,-2.8,;11.43,-4.24,;11.41,-5.69,;12.71,-7.34,;11.52,-8.67,;11.93,-10.16,;11.31,-11.56,;9.77,-11.72,;9.14,-13.13,;8.88,-10.47,;9.35,-9,;8.11,-8.11,;6.86,-9,;7.34,-10.47,;6.43,-11.72,;7.05,-13.13,;4.9,-11.56,;4.27,-10.15,;2.73,-10,;1.85,-11.24,;.31,-11.08,;-.32,-9.66,;.59,-8.42,;2.12,-8.58,;3.99,-12.8,;4.62,-14.2,;3.71,-15.45,;2.19,-15.29,;1.57,-13.88,;2.47,-12.64,;11.52,-7.13,;10.24,-5.57,)|
Show InChI InChI=1S/C27H35N3O2/c28-23-15-13-21(14-16-23)19-29-26(31)25-12-7-17-30(25)27(32)24(22-10-5-2-6-11-22)18-20-8-3-1-4-9-20/h1-6,8-11,21,23-25H,7,12-19,28H2,(H,29,31)/t21?,23?,24?,25-/m0/s1
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n/an/a 57n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of thrombin-catalyzed hydrolysis of a standard substrate


J Med Chem 41: 401-6 (1998)


Article DOI: 10.1021/jm9705014
BindingDB Entry DOI: 10.7270/Q2H995V2
More data for this
Ligand-Target Pair
Phospholipase A2 group 1VB


(Homo sapiens (Human))
BDBM50110860
PNG
(CHEMBL29247 | {3-[3-(4-Decyloxy-phenoxy)-2-oxo-pro...)
Show SMILES CCCCCCCCCCOc1ccc(OCC(=O)COc2cccc(CC(O)=O)c2)cc1
Show InChI InChI=1S/C27H36O6/c1-2-3-4-5-6-7-8-9-17-31-24-13-15-25(16-14-24)32-20-23(28)21-33-26-12-10-11-22(18-26)19-27(29)30/h10-16,18H,2-9,17,19-21H2,1H3,(H,29,30)
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n/an/a 60n/an/an/an/an/an/a



AstraZeneca R&D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against cytosolic Phospholipase A2 (PLA2) by soluble assay


J Med Chem 45: 1348-62 (2002)


BindingDB Entry DOI: 10.7270/Q2F76BVP
More data for this
Ligand-Target Pair
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