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Compile Data Set for Download or QSAR

Found 1563 hits with Last Name = 'selnick' and Initial = 'hg'   
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
Prothrombin


(Homo sapiens (Human))		BDBM50292202
PNG
(CHEMBL382542 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1c(ccc(NCC(F)(F)c2ccccn2)[n+]1[O-])C#N
Show InChI InChI=1S/C23H21ClF2N6O2/c24-18-6-4-15(11-27)17(9-18)13-30-22(33)10-19-16(12-28)5-7-21(32(19)34)31-14-23(25,26)20-3-1-2-8-29-20/h1-9,31H,10-11,13-14,27H2,(H,30,33)
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 0.00100n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma

Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147818
PNG
((2-[6-CHLORO-3-{[2,2-DIFLUORO-2-(1-OXIDOPYRIDIN-2-...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H17Cl2F2N9O3/c22-14-4-5-15(33-12-29-30-31-33)13(7-14)8-26-18(35)10-32-17(23)9-27-19(20(32)36)28-11-21(24,25)16-3-1-2-6-34(16)37/h1-7,9,12H,8,10-11H2,(H,26,35)(H,27,28)
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 0.00140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Prothrombin


(Homo sapiens (Human))		BDBM50147824
PNG
(2-[6-Chloro-3-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES FC(F)(CNc1ncc(Cl)n(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H17Cl2F2N9O2/c22-14-4-5-15(34-12-30-31-32-34)13(7-14)8-27-18(35)10-33-17(23)9-28-19(20(33)36)29-11-21(24,25)16-3-1-2-6-26-16/h1-7,9,12H,8,10-11H2,(H,27,35)(H,28,29)
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 0.00150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50292203
PNG
(CHEMBL196030 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES ON1C(CCC(C#N)=C1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1)=NCC(F)(F)c1ccccn1 |w:26.29,c:7|
Show InChI InChI=1S/C23H20ClF2N9O2/c24-17-5-6-18(34-14-31-32-33-34)16(9-17)12-29-22(36)10-19-15(11-27)4-7-21(35(19)37)30-13-23(25,26)20-3-1-2-8-28-20/h1-3,5-6,8-9,14,37H,4,7,10,12-13H2,(H,29,36)
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 0.00200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma

Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50133524
PNG
(CHEMBL419773 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2cccc[n+]2[O-])c1=O
Show InChI InChI=1S/C21H20Cl2F2N6O3/c22-15-5-4-13(8-26)14(7-15)9-27-18(32)11-30-17(23)10-28-19(20(30)33)29-12-21(24,25)16-3-1-2-6-31(16)34/h1-7,10H,8-9,11-12,26H2,(H,27,32)(H,28,29)
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 0.00340n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)

Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147793
PNG
(CHEMBL323583 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-15-4-5-16(32-13-28-29-30-32)14(9-15)10-26-18(34)11-31-8-6-25-19(20(31)35)27-12-21(23,24)17-3-1-2-7-33(17)36/h1-9,13H,10-12H2,(H,25,27)(H,26,34)
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 0.0130n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50184069
PNG
(CHEMBL207197 | N-((R)-1-((S)-6-amino-1-oxo-1-(4-(p...)
Show SMILES NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCN(CC1)c1ccncc1
Show InChI InChI=1S/C38H47Br2N9O5/c39-29-21-25(22-30(40)34(29)50)23-33(45-37(53)48-15-10-28(11-16-48)49-24-26-5-1-2-6-31(26)44-38(49)54)35(51)43-32(7-3-4-12-41)36(52)47-19-17-46(18-20-47)27-8-13-42-14-9-27/h1-2,5-6,8-9,13-14,21-22,28,32-33,50H,3-4,7,10-12,15-20,23-24,41H2,(H,43,51)(H,44,54)(H,45,53)/t32-,33+/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50385312
PNG
(CHEMBL2035984)
Show SMILES Fc1cc(cc(F)c1Cl)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H27ClF2N6O3/c31-25-20(32)9-16(10-21(25)33)23-14-36-30(5-1-2-6-30)28(42)39(23)15-24(40)37-18-8-17-11-29(12-22(17)35-13-18)19-4-3-7-34-26(19)38-27(29)41/h3-4,7-10,13,23,36H,1-2,5-6,11-12,14-15H2,(H,37,40)(H,34,38,41)/t23-,29-/m0/s1
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 0.0140n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50385311
PNG
(CHEMBL2035985)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)c(Cl)c(F)c1 |r|
Show InChI InChI=1S/C31H29ClF2N6O3/c1-29(18-10-21(33)25(32)22(34)11-18)16-37-31(6-2-3-7-31)28(43)40(29)15-24(41)38-19-9-17-12-30(13-23(17)36-14-19)20-5-4-8-35-26(20)39-27(30)42/h4-5,8-11,14,37H,2-3,6-7,12-13,15-16H2,1H3,(H,38,41)(H,35,39,42)/t29-,30-/m0/s1
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 0.0160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440788
PNG
(CHEMBL2431249)
Show SMILES CN1C[C@](C)(N(CC(=O)Nc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H32F2N6O3/c1-30(20-11-21(33)13-22(34)12-20)18-39(2)32(7-3-4-8-32)29(43)40(30)17-26(41)37-23-10-19-14-31(15-25(19)36-16-23)24-6-5-9-35-27(24)38-28(31)42/h5-6,9-13,16H,3-4,7-8,14-15,17-18H2,1-2H3,(H,37,41)(H,35,38,42)/t30-,31-/m0/s1
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 0.0170n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147788
PNG
(CHEMBL103874 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1-n1cnnn1
Show InChI InChI=1S/C23H22ClN7O4S/c1-16-7-9-20(27-36(34,35)14-17-5-3-2-4-6-17)23(33)30(16)13-22(32)25-12-18-11-19(24)8-10-21(18)31-15-26-28-29-31/h2-11,15,27H,12-14H2,1H3,(H,25,32)
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 0.0180n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440782
PNG
(CHEMBL2431246)
Show SMILES CN1C[C@](C)(N(CC#Cc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H31F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5,8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/t31-,32-/m0/s1
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 0.0190n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131480
PNG
((S)-20-Benzyl-8,25-dichloro-18-methyl-12-oxa-1,4,1...)
Show SMILES CN1CCCCCOc2ccc(Cl)cc2CNC(=O)Cn2c(Cl)cnc(N[C@@H](Cc3ccccc3)C1)c2=O
Show InChI InChI=1S/C28H33Cl2N5O3/c1-34-12-6-3-7-13-38-24-11-10-22(29)15-21(24)16-31-26(36)19-35-25(30)17-32-27(28(35)37)33-23(18-34)14-20-8-4-2-5-9-20/h2,4-5,8-11,15,17,23H,3,6-7,12-14,16,18-19H2,1H3,(H,31,36)(H,32,33)/t23-/m0/s1
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 0.0200n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa

Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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 0.0210n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440784
PNG
(CHEMBL2431253)
Show SMILES CN1C[C@](C)(N(C\C=C\c2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H33F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5-8,11,13-16,19H,3-4,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/b7-6+/t31-,32-/m0/s1
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 0.0210n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50356282
PNG
(CHEMBL1910936)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C31H29F2N5O3/c32-21-10-19(11-22(33)13-21)25-16-35-31(7-1-2-8-31)29(41)38(25)17-26(39)36-23-6-5-18-14-30(15-20(18)12-23)24-4-3-9-34-27(24)37-28(30)40/h3-6,9-13,25,35H,1-2,7-8,14-17H2,(H,36,39)(H,34,37,40)/t25-,30+/m0/s1
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 0.0220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440791
PNG
(CHEMBL2431256)
Show SMILES CN1C[C@H](N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C1(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H29F2N5O3/c1-29(2)28(40)37(24(15-36(29)3)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39/h4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39)/t24-,30+/m0/s1
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 0.0220n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50315401
PNG
((R)-1-((2'-oxo-1',2',6,8-tetrahydrospiro[cyclopent...)
Show SMILES O=C1Nc2ncccc2[C@]11Cc2cc3ccc(Cn4c5cccc6NC(=O)Cn(c56)c4=O)nc3cc2C1 |r|
Show InChI InChI=1S/C28H20N6O3/c35-23-14-34-24-20(31-23)4-1-5-22(24)33(27(34)37)13-18-7-6-15-9-16-11-28(12-17(16)10-21(15)30-18)19-3-2-8-29-25(19)32-26(28)36/h1-10H,11-14H2,(H,31,35)(H,29,32,36)/t28-/m1/s1
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 0.0230n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1

Bioorg Med Chem Lett 20: 2572-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.086
BindingDB Entry DOI: 10.7270/Q2765FFZ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50385313
PNG
(CHEMBL2035982)
Show SMILES Fc1cc(F)cc(c1)[C@@H]1CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C30H28F2N6O3/c31-19-8-17(9-20(32)11-19)24-15-35-30(5-1-2-6-30)28(41)38(24)16-25(39)36-21-10-18-12-29(13-23(18)34-14-21)22-4-3-7-33-26(22)37-27(29)40/h3-4,7-11,14,24,35H,1-2,5-6,12-13,15-16H2,(H,36,39)(H,33,37,40)/t24-,29-/m0/s1
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 0.0280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147809
PNG
(CHEMBL103342 | N-(5-Chloro-2-tetrazol-1-yl-benzyl)...)
Show SMILES FC(F)(CNc1nccn(CC(=O)NCc2cc(Cl)ccc2-n2cnnn2)c1=O)c1ccccn1
Show InChI InChI=1S/C21H18ClF2N9O2/c22-15-4-5-16(33-13-29-30-31-33)14(9-15)10-27-18(34)11-32-8-7-26-19(20(32)35)28-12-21(23,24)17-3-1-2-6-25-17/h1-9,13H,10-12H2,(H,26,28)(H,27,34)
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 0.0330n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440793
PNG
(CHEMBL2431254)
Show SMILES CC1(C)NC[C@H](N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29+/m0/s1
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 0.0340n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50301971
PNG
(2-((S)-6-(2,6-difluorophenyl)-3,3-dimethyl-2-oxopi...)
Show SMILES CC1(C)CC[C@H](N(CC(=O)Nc2ccc3C[C@@]4(Cc3c2)C(=O)Nc2ncccc42)C1=O)c1c(F)cccc1F |r|
Show InChI InChI=1S/C30H28F2N4O3/c1-29(2)11-10-23(25-21(31)6-3-7-22(25)32)36(28(29)39)16-24(37)34-19-9-8-17-14-30(15-18(17)13-19)20-5-4-12-33-26(20)35-27(30)38/h3-9,12-13,23H,10-11,14-16H2,1-2H3,(H,34,37)(H,33,35,38)/t23-,30-/m0/s1
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 0.0350n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells

Bioorg Med Chem Lett 19: 5787-90 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.134
BindingDB Entry DOI: 10.7270/Q2PG1RTW
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50342639
PNG
(CHEMBL1770729 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC1(CCCO1)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C31H34F2N6O4/c1-30(10-4-16-42-30)24-17-35-27-23(9-8-19(18-39(24)27)20-5-2-7-22(32)25(20)33)36-28(40)38-14-11-31(12-15-38)21-6-3-13-34-26(21)37-29(41)43-31/h2-3,5-7,13,17,19,23H,4,8-12,14-16,18H2,1H3,(H,36,40)(H,34,37,41)/t19-,23-,30?/m1/s1
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 0.0360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor

Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50329174
PNG
(CHEMBL1269644 | N-(((R)-2,3-dihydro-1H-inden-1-yl)...)
Show SMILES CC(C)(C)C(=O)N(C[C@@H]1CCc2ccccc12)Cc1cnc2cc3C[C@]4(Cc3cc2c1)C(=O)Nc1ncccc41 |r|
Show InChI InChI=1S/C34H34N4O2/c1-33(2,3)32(40)38(20-23-11-10-22-7-4-5-8-27(22)23)19-21-13-24-14-25-16-34(17-26(25)15-29(24)36-18-21)28-9-6-12-35-30(28)37-31(34)39/h4-9,12-15,18,23H,10-11,16-17,19-20H2,1-3H3,(H,35,37,39)/t23-,34-/m0/s1
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 0.0370n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells

Bioorg Med Chem Lett 20: 6827-30 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.105
BindingDB Entry DOI: 10.7270/Q2Z89CNJ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50342638
PNG
(CHEMBL1770728 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CCC(CC)(OC)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C32H38F2N6O4/c1-4-31(5-2,43-3)25-18-36-28-24(12-11-20(19-40(25)28)21-8-6-10-23(33)26(21)34)37-29(41)39-16-13-32(14-17-39)22-9-7-15-35-27(22)38-30(42)44-32/h6-10,15,18,20,24H,4-5,11-14,16-17,19H2,1-3H3,(H,37,41)(H,35,38,42)/t20-,24-/m1/s1
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 0.0390n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor

Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50444982
PNG
(CHEMBL3099918)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H30F2N4O2/c1-18(20-12-22(31)14-23(32)13-20)36(28(38)29(2,3)4)10-6-7-19-11-21-15-30(16-25(21)34-17-19)24-8-5-9-33-26(24)35-27(30)37/h5-9,11-14,17-18H,10,15-16H2,1-4H3,(H,33,35,37)/b7-6+/t18-,30+/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes

Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50342625
PNG
(CHEMBL1770715 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C30H35F2N7O3/c1-30(2,42-3)24-16-34-27-22(10-9-18(17-38(24)27)20-6-4-7-21(31)25(20)32)35-28(40)37-14-11-19(12-15-37)39-23-8-5-13-33-26(23)36-29(39)41/h4-8,13,16,18-19,22H,9-12,14-15,17H2,1-3H3,(H,35,40)(H,33,36,41)/t18-,22-/m1/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor

Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50292196
PNG
(CHEMBL195366 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES NCc1ccc(Cl)cc1CNC(=O)Cc1cccc(NCC(F)(F)c2ccccn2)[n+]1[O-]
Show InChI InChI=1S/C22H22ClF2N5O2/c23-17-8-7-15(12-26)16(10-17)13-28-21(31)11-18-4-3-6-20(30(18)32)29-14-22(24,25)19-5-1-2-9-27-19/h1-10,29H,11-14,26H2,(H,28,31)
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma

Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50385314
PNG
(CHEMBL2035981)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H31F2N5O3/c1-30(21-12-22(33)14-23(34)13-21)18-36-32(8-2-3-9-32)29(42)39(30)17-26(40)37-24-7-6-19-15-31(16-20(19)11-24)25-5-4-10-35-27(25)38-28(31)41/h4-7,10-14,36H,2-3,8-9,15-18H2,1H3,(H,37,40)(H,35,38,41)/t30-,31+/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50385314
PNG
(CHEMBL2035981)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C32H31F2N5O3/c1-30(21-12-22(33)14-23(34)13-21)18-36-32(8-2-3-9-32)29(42)39(30)17-26(40)37-24-7-6-19-15-31(16-20(19)11-24)25-5-4-10-35-27(25)38-28(31)41/h4-7,10-14,36H,2-3,8-9,15-18H2,1H3,(H,37,40)(H,35,38,41)/t30-,31+/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50254445
PNG
((S)-2-(2,5-dioxo-2,4,5,6-tetrahydro-1H-imidazo[1,5...)
Show SMILES O=C(Cn1c2cccc3NC(=O)Cn(c23)c1=O)Nc1ccc2C[C@@]3(Cc2c1)C(=O)Nc1ncccc31 |r|
Show InChI InChI=1S/C26H20N6O4/c33-20(12-31-19-5-1-4-18-22(19)32(25(31)36)13-21(34)29-18)28-16-7-6-14-10-26(11-15(14)9-16)17-3-2-8-27-23(17)30-24(26)35/h1-9H,10-13H2,(H,28,33)(H,29,34)(H,27,30,35)/t26-/m0/s1
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 0.0400n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1

Bioorg Med Chem Lett 20: 2572-6 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.086
BindingDB Entry DOI: 10.7270/Q2765FFZ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM103495
PNG
(US8552023, 7)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C(C)(C)CF)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H29F3N4O2/c1-18(20-11-22(32)13-23(33)12-20)37(28(39)29(2,3)17-31)9-5-6-19-10-21-14-30(15-25(21)35-16-19)24-7-4-8-34-26(24)36-27(30)38/h4-8,10-13,16,18H,9,14-15,17H2,1-3H3,(H,34,36,38)/b6-5+/t18-,30+/m1/s1
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 0.0410n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.

US Patent US8552023 (2013)


BindingDB Entry DOI: 10.7270/Q2VX0F4V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440786
PNG
(CHEMBL2431251)
Show SMILES CN1C[C@](C)(N(CCCc2cnc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H35F2N5O2/c1-31(23-14-24(34)16-25(35)15-23)20-39(2)33(9-3-4-10-33)30(42)40(31)12-6-7-21-13-22-17-32(18-27(22)37-19-21)26-8-5-11-36-28(26)38-29(32)41/h5,8,11,13-16,19H,3-4,6-7,9-10,12,17-18,20H2,1-2H3,(H,36,38,41)/t31-,32-/m0/s1
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 0.0450n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440789
PNG
(CHEMBL2431248)
Show SMILES CN1C[C@](C)(N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C11CCCC1)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C33H33F2N5O3/c1-31(22-13-23(34)15-24(35)14-22)19-39(2)33(9-3-4-10-33)30(43)40(31)18-27(41)37-25-8-7-20-16-32(17-21(20)12-25)26-6-5-11-36-28(26)38-29(32)42/h5-8,11-15H,3-4,9-10,16-19H2,1-2H3,(H,37,41)(H,36,38,42)/t31-,32+/m0/s1
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PubMed
 0.0460n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50133529
PNG
(CHEMBL420682 | N-(2-Aminomethyl-5-chloro-benzyl)-2...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN
Show InChI InChI=1S/C23H25ClN4O4S/c1-16-7-10-21(27-33(31,32)15-17-5-3-2-4-6-17)23(30)28(16)14-22(29)26-13-19-11-20(24)9-8-18(19)12-25/h2-11,27H,12-15,25H2,1H3,(H,26,29)
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 0.0460n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)

Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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 0.0470n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131464
PNG
((S)-20-Benzyl-8,25-dichloro-12,15-dioxa-1,4,18,21,...)
Show SMILES Clc1ccc2OCCOCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C26H29Cl2N5O4/c27-20-6-7-22-19(13-20)14-30-24(34)17-33-23(28)16-31-25(26(33)35)32-21(12-18-4-2-1-3-5-18)15-29-8-9-36-10-11-37-22/h1-7,13,16,21,29H,8-12,14-15,17H2,(H,30,34)(H,31,32)/t21-/m0/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa

Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM103499
PNG
(US8552023, 11)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C1(CC1)C(F)(F)F)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1
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US Patent
 0.0500n/an/an/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Inhibition of the binding of 125I-CGRP to receptors and functional antagonism of CGRP receptors were determined using native receptor binding assay.

US Patent US8552023 (2013)


BindingDB Entry DOI: 10.7270/Q2VX0F4V
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50133521
PNG
(CHEMBL116202 | N-[2-(2-Amino-ethyl)-5-chloro-benzy...)
Show SMILES Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CCN
Show InChI InChI=1S/C24H27ClN4O4S/c1-17-7-10-22(28-34(32,33)16-18-5-3-2-4-6-18)24(31)29(17)15-23(30)27-14-20-13-21(25)9-8-19(20)11-12-26/h2-10,13,28H,11-12,14-16,26H2,1H3,(H,27,30)
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory constant evaluated against thrombin (Factor IIa)

Bioorg Med Chem Lett 13: 3477-82 (2003)


BindingDB Entry DOI: 10.7270/Q29P3119
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM50444972
PNG
(CHEMBL3099931)
Show SMILES CC(C)(C)C(=O)N(CC#Cc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)[C@@H]1CCc2ccccc12 |r|
Show InChI InChI=1S/C31H30N4O2/c1-30(2,3)29(37)35(26-13-12-21-9-4-5-10-23(21)26)15-7-8-20-16-22-17-31(18-25(22)33-19-20)24-11-6-14-32-27(24)34-28(31)36/h4-6,9-11,14,16,19,26H,12-13,15,17-18H2,1-3H3,(H,32,34,36)/t26-,31+/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes

Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor/Receptor activity-modifying protein 1


(Homo sapiens (Human))		BDBM103499
PNG
(US8552023, 11)
Show SMILES C[C@@H](N(C\C=C\c1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)C(=O)C1(CC1)C(F)(F)F)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C30H25F5N4O2/c1-17(19-11-21(31)13-22(32)12-19)39(27(41)29(6-7-29)30(33,34)35)9-3-4-18-10-20-14-28(15-24(20)37-16-18)23-5-2-8-36-25(23)38-26(28)40/h2-5,8,10-13,16-17H,6-7,9,14-15H2,1H3,(H,36,38,40)/b4-3+/t17-,28+/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CALCRL/RAMP1 expressed in HEK293 cell membranes

Bioorg Med Chem Lett 24: 258-61 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.027
BindingDB Entry DOI: 10.7270/Q2DB8393
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50342634
PNG
(CHEMBL1770724 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES COC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C30H34F2N6O4/c1-29(2,41-3)23-16-34-26-22(10-9-18(17-38(23)26)19-6-4-8-21(31)24(19)32)35-27(39)37-14-11-30(12-15-37)20-7-5-13-33-25(20)36-28(40)42-30/h4-8,13,16,18,22H,9-12,14-15,17H2,1-3H3,(H,35,39)(H,33,36,40)/t18-,22-/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor

Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50342636
PNG
(CHEMBL1770726 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CCOC(C)(C)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21 |r|
Show InChI InChI=1S/C31H36F2N6O4/c1-4-42-30(2,3)24-17-35-27-23(11-10-19(18-39(24)27)20-7-5-9-22(32)25(20)33)36-28(40)38-15-12-31(13-16-38)21-8-6-14-34-26(21)37-29(41)43-31/h5-9,14,17,19,23H,4,10-13,15-16,18H2,1-3H3,(H,36,40)(H,34,37,41)/t19-,23-/m1/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor

Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50131460
PNG
((S)-20-Benzyl-8,25-dichloro-12-oxa-1,4,18,21,23-pe...)
Show SMILES Clc1ccc2OCCCCCNC[C@H](Cc3ccccc3)Nc3ncc(Cl)n(CC(=O)NCc2c1)c3=O
Show InChI InChI=1S/C27H31Cl2N5O3/c28-21-9-10-23-20(14-21)15-31-25(35)18-34-24(29)17-32-26(27(34)36)33-22(13-19-7-3-1-4-8-19)16-30-11-5-2-6-12-37-23/h1,3-4,7-10,14,17,22,30H,2,5-6,11-13,15-16,18H2,(H,31,35)(H,32,33)/t22-/m0/s1
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against thrombin IIa

Bioorg Med Chem Lett 13: 2781-4 (2003)


BindingDB Entry DOI: 10.7270/Q2GF0V2P
More data for this
Ligand-Target Pair
Protein O-GlcNAcase


(Homo sapiens (Human))		BDBM139926
PNG
(US8901087, 2)
Show SMILES CCCNC1=N[C@H]2[C@H](O[C@H]([C@H](C)O)[C@@H](O)[C@@H]2O)S1 |t:4|
Show InChI InChI=1S/C11H20N2O4S/c1-3-4-12-11-13-6-7(15)8(16)9(5(2)14)17-10(6)18-11/h5-10,14-16H,3-4H2,1-2H3,(H,12,13)/t5-,6+,7+,8-,9+,10+/m0/s1
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US Patent
 0.0500 -58.8n/an/an/an/an/a7.025



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Enzymatic reactions are carried out in a reaction containing 50 mM NaH2PO4, 100 mM NaCl and 0.1% BSA (pH 7.0) using 2 mM 4-Methylumbelliferyl N-acety...

US Patent US8901087 (2014)


BindingDB Entry DOI: 10.7270/Q24B301W
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50292200
PNG
(2-[3-Chloro-6-(2,2-difluoro-2-pyridin-2-yl-ethylam...)
Show SMILES ON1C(CCC(Cl)=C1CC(=O)NCc1cc(Cl)ccc1-n1cncn1)=NCC(F)(F)c1ccccn1 |w:25.28,c:6|
Show InChI InChI=1S/C23H21Cl2F2N7O2/c24-16-4-6-18(33-14-28-13-32-33)15(9-16)11-30-22(35)10-19-17(25)5-7-21(34(19)36)31-12-23(26,27)20-3-1-2-8-29-20/h1-4,6,8-9,13-14,36H,5,7,10-12H2,(H,30,35)
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against thrombin in human plasma

Bioorg Med Chem Lett 15: 2771-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.110
BindingDB Entry DOI: 10.7270/Q2PN96C6
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))		BDBM50147812
PNG
(2-{6-Chloro-3-[2,2-difluoro-2-(1-oxy-pyridin-2-yl)...)
Show SMILES [O-][n+]1ccccc1C(F)(F)CNc1ncc(Cl)n(CC(=O)NCc2ccccc2-n2cnnn2)c1=O
Show InChI InChI=1S/C21H18ClF2N9O3/c22-17-10-26-19(27-12-21(23,24)16-7-3-4-8-33(16)36)20(35)31(17)11-18(34)25-9-14-5-1-2-6-15(14)32-13-28-29-30-32/h1-8,10,13H,9,11-12H2,(H,25,34)(H,26,27)
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 0.0500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory potency against human thrombin

J Med Chem 47: 2995-3008 (2004)


Article DOI: 10.1021/jm030303e
BindingDB Entry DOI: 10.7270/Q270826B
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50385309
PNG
(CHEMBL2035983)
Show SMILES C[C@]1(CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2C[C@]3(Cc2c1)C(=O)Nc1ncccc31)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
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 0.0520n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs

Bioorg Med Chem Lett 22: 3941-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.105
BindingDB Entry DOI: 10.7270/Q2FX7BG1
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50440790
PNG
(CHEMBL2431247)
Show SMILES CN1C[C@](C)(N(CC(=O)Nc2ccc3C[C@]4(Cc3c2)C(=O)Nc2ncccc42)C(=O)C1(C)C)c1cc(F)cc(F)c1 |r|
Show InChI InChI=1S/C31H31F2N5O3/c1-29(2)28(41)38(30(3,17-37(29)4)20-11-21(32)13-22(33)12-20)16-25(39)35-23-8-7-18-14-31(15-19(18)10-23)24-6-5-9-34-26(24)36-27(31)40/h5-13H,14-17H2,1-4H3,(H,35,39)(H,34,36,40)/t30-,31+/m0/s1
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 0.0560n/an/an/an/an/an/an/an/a



Merck Research Labortories

Curated by ChEMBL


Assay Description
Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells

ACS Med Chem Lett 4: 863-8 (2013)


Article DOI: 10.1021/ml400199p
BindingDB Entry DOI: 10.7270/Q25D8T8V
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM100865
PNG
(US8507477, 5)
Show SMILES CC(C)N1C(=O)N(Cc2cnc3cc4C[C@]5(Cc4cc3c2)C(=O)Nc2ncccc52)C2(CCCc3ccccc23)C1=O |r|
Show InChI InChI=1S/C34H31N5O3/c1-20(2)39-31(41)34(11-5-8-22-7-3-4-9-26(22)34)38(32(39)42)19-21-13-23-14-24-16-33(17-25(24)15-28(23)36-18-21)27-10-6-12-35-29(27)37-30(33)40/h3-4,6-7,9-10,12-15,18,20H,5,8,11,16-17,19H2,1-2H3,(H,35,37,40)/t33-,34?/m0/s1
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US Patent
 0.0570n/an/an/an/an/an/an/an/a



Merck, Sharp & Dohme, Corp.

US Patent


Assay Description
Receptor binding assay.

US Patent US8507477 (2013)


BindingDB Entry DOI: 10.7270/Q20000Q1
More data for this
Ligand-Target Pair
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