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PubMed code 22727645

Compile data set for download or QSAR
Found 42 hits of Enzyme Inhibition Constant Data   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387508
PNG
(CHEMBL2059853)
Show SMILES O=C(N[C@H](Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H43N7O5/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(20-23-8-9-28-30(21-23)46-34(45)37-28)36-32(43)40-18-12-26(13-19-40)41-22-24-6-2-3-7-27(24)35-33(41)44/h2-3,6-9,21,25-26,29H,1,4-5,10-20,22H2,(H,35,44)(H,36,43)(H,37,45)/t29-/m1/s1
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 0.270n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387510
PNG
(CHEMBL2059878)
Show SMILES O=C(N[C@H](Cc1ccc2nn[nH]c2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C33H43N9O3/c43-31(40-16-10-25(11-17-40)39-14-4-1-5-15-39)30(21-23-8-9-28-29(20-23)37-38-36-28)35-32(44)41-18-12-26(13-19-41)42-22-24-6-2-3-7-27(24)34-33(42)45/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,34,45)(H,35,44)(H,36,37,38)/t30-/m1/s1
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 0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387513
PNG
(CHEMBL2059880)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C34H42N6O3S/c41-32(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-31-11-5-2-8-27(24)31)36-33(42)39-20-14-26(15-21-39)40-30-10-4-3-9-28(30)35-34(40)43/h2-5,8-11,23,25-26,29H,1,6-7,12-22H2,(H,35,43)(H,36,42)/t29-/m1/s1
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 0.550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387509
PNG
(CHEMBL2059877)
Show SMILES O=C(N[C@H](Cc1ccc2NC(=O)Cc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C35H45N7O4/c43-32-22-26-20-24(8-9-30(26)36-32)21-31(33(44)40-16-10-27(11-17-40)39-14-4-1-5-15-39)38-34(45)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)37-35(42)46/h2-3,6-9,20,27-28,31H,1,4-5,10-19,21-23H2,(H,36,43)(H,37,46)(H,38,45)/t31-/m1/s1
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 0.650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387512
PNG
(CHEMBL2059794)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1Br |r|
Show InChI InChI=1S/C32H40Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-14-8-22(9-15-38)37-12-4-1-5-13-37)36-31(43)39-16-10-23(11-17-39)40-28-7-3-2-6-26(28)35-32(40)44/h2-3,6-7,18-19,22-23,27,41H,1,4-5,8-17,20H2,(H,35,44)(H,36,43)/t27-/m1/s1
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 0.650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387492
PNG
(CHEMBL2059790)
Show SMILES Oc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C32H42N6O4/c39-26-10-8-23(9-11-26)22-28(30(40)36-18-12-24(13-19-36)35-16-4-1-5-17-35)34-31(41)37-20-14-25(15-21-37)38-29-7-3-2-6-27(29)33-32(38)42/h2-3,6-11,24-25,28,39H,1,4-5,12-22H2,(H,33,42)(H,34,41)/t28-/m1/s1
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 2.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387498
PNG
(CHEMBL2059798)
Show SMILES O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C36H44N6O3/c43-34(40-21-15-28(16-22-40)39-19-6-1-7-20-39)32(25-27-11-8-10-26-9-2-3-12-30(26)27)38-35(44)41-23-17-29(18-24-41)42-33-14-5-4-13-31(33)37-36(42)45/h2-5,8-14,28-29,32H,1,6-7,15-25H2,(H,37,45)(H,38,44)/t32-/m1/s1
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 7.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387502
PNG
(CHEMBL2059802)
Show SMILES Cn1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)c2ccccc12 |r|
Show InChI InChI=1S/C35H45N7O3/c1-38-24-25(28-9-3-5-11-31(28)38)23-30(33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39)37-34(44)41-21-15-27(16-22-41)42-32-12-6-4-10-29(32)36-35(42)45/h3-6,9-12,24,26-27,30H,2,7-8,13-23H2,1H3,(H,36,45)(H,37,44)/t30-/m1/s1
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 16n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387511
PNG
(CHEMBL2059879)
Show SMILES Cc1nc2ccc(C[C@@H](NC(=O)N3CCC(CC3)N3Cc4ccccc4NC3=O)C(=O)N3CCC(CC3)N3CCCCC3)cc2[nH]1 |r|
Show InChI InChI=1S/C35H46N8O3/c1-24-36-30-10-9-25(21-31(30)37-24)22-32(33(44)41-17-11-27(12-18-41)40-15-5-2-6-16-40)39-34(45)42-19-13-28(14-20-42)43-23-26-7-3-4-8-29(26)38-35(43)46/h3-4,7-10,21,27-28,32H,2,5-6,11-20,22-23H2,1H3,(H,36,37)(H,38,46)(H,39,45)/t32-/m1/s1
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 28n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387503
PNG
(CHEMBL2059803)
Show SMILES O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C34H43N7O3/c42-32(39-18-11-26(12-19-39)38-16-4-1-5-17-38)30(23-24-8-9-28-25(22-24)10-15-35-28)37-33(43)40-20-13-27(14-21-40)41-31-7-3-2-6-29(31)36-34(41)44/h2-3,6-10,15,22,26-27,30,35H,1,4-5,11-14,16-21,23H2,(H,36,44)(H,37,43)
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 32n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387504
PNG
(CHEMBL2059804)
Show SMILES O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C33H42N8O3/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(21-23-8-9-27-24(20-23)22-34-37-27)36-32(43)40-18-12-26(13-19-40)41-30-7-3-2-6-28(30)35-33(41)44/h2-3,6-9,20,22,25-26,29H,1,4-5,10-19,21H2,(H,34,37)(H,35,44)(H,36,43)
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 68n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387501
PNG
(CHEMBL2059801)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C34H43N7O3/c42-32(39-18-12-25(13-19-39)38-16-6-1-7-17-38)30(22-24-23-35-28-9-3-2-8-27(24)28)37-33(43)40-20-14-26(15-21-40)41-31-11-5-4-10-29(31)36-34(41)44/h2-5,8-11,23,25-26,30,35H,1,6-7,12-22H2,(H,36,44)(H,37,43)/t30-/m1/s1
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 84n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387499
PNG
(CHEMBL2059799)
Show SMILES O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C36H44N6O3/c43-34(40-20-14-29(15-21-40)39-18-6-1-7-19-39)32(25-26-12-13-27-8-2-3-9-28(27)24-26)38-35(44)41-22-16-30(17-23-41)42-33-11-5-4-10-31(33)37-36(42)45/h2-5,8-13,24,29-30,32H,1,6-7,14-23,25H2,(H,37,45)(H,38,44)/t32-/m1/s1
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 230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387507
PNG
(CHEMBL2059852)
Show SMILES O=C(N[C@@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m0/s1
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 250n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387500
PNG
(CHEMBL2059800)
Show SMILES O=C(N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C38H46N6O3/c45-36(42-23-17-31(18-24-42)41-21-7-2-8-22-41)34(27-28-13-15-30(16-14-28)29-9-3-1-4-10-29)40-37(46)43-25-19-32(20-26-43)44-35-12-6-5-11-33(35)39-38(44)47/h1,3-6,9-16,31-32,34H,2,7-8,17-27H2,(H,39,47)(H,40,46)/t34-/m1/s1
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 250n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387489
PNG
(CHEMBL2059787)
Show SMILES O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C32H42N6O3/c39-30(36-19-13-25(14-20-36)35-17-7-2-8-18-35)28(23-24-9-3-1-4-10-24)34-31(40)37-21-15-26(16-22-37)38-29-12-6-5-11-27(29)33-32(38)41/h1,3-6,9-12,25-26,28H,2,7-8,13-23H2,(H,33,41)(H,34,40)/t28-/m1/s1
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 300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387496
PNG
(CHEMBL2059796)
Show SMILES Nc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C32H43N7O3/c33-24-10-8-23(9-11-24)22-28(30(40)37-18-12-25(13-19-37)36-16-4-1-5-17-36)35-31(41)38-20-14-26(15-21-38)39-29-7-3-2-6-27(29)34-32(39)42/h2-3,6-11,25-26,28H,1,4-5,12-22,33H2,(H,34,42)(H,35,41)/t28-/m1/s1
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 750n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387490
PNG
(CHEMBL2059788)
Show SMILES O=C(N[C@@H](C(=O)N1CCC(CC1)N1CCCCC1)c1ccccc1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C31H40N6O3/c38-29(35-19-13-24(14-20-35)34-17-7-2-8-18-34)28(23-9-3-1-4-10-23)33-30(39)36-21-15-25(16-22-36)37-27-12-6-5-11-26(27)32-31(37)40/h1,3-6,9-12,24-25,28H,2,7-8,13-22H2,(H,32,40)(H,33,39)/t28-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387491
PNG
(CHEMBL2059789)
Show SMILES O=C(N[C@H](CCc1ccccc1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C33H44N6O3/c40-31(37-21-15-26(16-22-37)36-19-7-2-8-20-36)29(14-13-25-9-3-1-4-10-25)35-32(41)38-23-17-27(18-24-38)39-30-12-6-5-11-28(30)34-33(39)42/h1,3-6,9-12,26-27,29H,2,7-8,13-24H2,(H,34,42)(H,35,41)/t29-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387505
PNG
(CHEMBL2059805)
Show SMILES OC(=O)CC[C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C28H40N6O5/c35-25(36)9-8-23(26(37)32-16-10-20(11-17-32)31-14-4-1-5-15-31)30-27(38)33-18-12-21(13-19-33)34-24-7-3-2-6-22(24)29-28(34)39/h2-3,6-7,20-21,23H,1,4-5,8-19H2,(H,29,39)(H,30,38)(H,35,36)/t23-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387506
PNG
(CHEMBL2059806)
Show SMILES NC(=O)CC[C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C28H41N7O4/c29-25(36)9-8-23(26(37)33-16-10-20(11-17-33)32-14-4-1-5-15-32)31-27(38)34-18-12-21(13-19-34)35-24-7-3-2-6-22(24)30-28(35)39/h2-3,6-7,20-21,23H,1,4-5,8-19H2,(H2,29,36)(H,30,39)(H,31,38)/t23-/m1/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387495
PNG
(CHEMBL2059795)
Show SMILES Oc1c(Br)cc(C[C@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1Br |r|
Show InChI InChI=1S/C32H40Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-14-8-22(9-15-38)37-12-4-1-5-13-37)36-31(43)39-16-10-23(11-17-39)40-28-7-3-2-6-26(28)35-32(40)44/h2-3,6-7,18-19,22-23,27,41H,1,4-5,8-17,20H2,(H,35,44)(H,36,43)/t27-/m0/s1
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>1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387494
PNG
(CHEMBL2059793)
Show SMILES COc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C33H44N6O4/c1-43-27-11-9-24(10-12-27)23-29(31(40)37-19-13-25(14-20-37)36-17-5-2-6-18-36)35-32(41)38-21-15-26(16-22-38)39-30-8-4-3-7-28(30)34-33(39)42/h3-4,7-12,25-26,29H,2,5-6,13-23H2,1H3,(H,34,42)(H,35,41)/t29-/m1/s1
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 1.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387497
PNG
(CHEMBL2059797)
Show SMILES CC(=O)Nc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C34H45N7O4/c1-24(42)35-26-11-9-25(10-12-26)23-30(32(43)39-19-13-27(14-20-39)38-17-5-2-6-18-38)37-33(44)40-21-15-28(16-22-40)41-31-8-4-3-7-29(31)36-34(41)45/h3-4,7-12,27-28,30H,2,5-6,13-23H2,1H3,(H,35,42)(H,36,45)(H,37,44)/t30-/m1/s1
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 1.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387493
PNG
(CHEMBL2059792)
Show SMILES Oc1ccc(CC[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C33H44N6O4/c40-27-11-8-24(9-12-27)10-13-29(31(41)37-20-14-25(15-21-37)36-18-4-1-5-19-36)35-32(42)38-22-16-26(17-23-38)39-30-7-3-2-6-28(30)34-33(39)43/h2-3,6-9,11-12,25-26,29,40H,1,4-5,10,13-23H2,(H,34,43)(H,35,42)/t29-/m1/s1
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 2.10E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))		BDBM50387488
PNG
(CHEMBL2059786)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C29H44N6O3/c1-21(2)20-25(27(36)33-16-10-22(11-17-33)32-14-6-3-7-15-32)31-28(37)34-18-12-23(13-19-34)35-26-9-5-4-8-24(26)30-29(35)38/h4-5,8-9,21-23,25H,3,6-7,10-20H2,1-2H3,(H,30,38)(H,31,37)/t25-/m1/s1
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 2.40E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membrane after 2 hrs

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387498
PNG
(CHEMBL2059798)
Show SMILES O=C(N[C@H](Cc1cccc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C36H44N6O3/c43-34(40-21-15-28(16-22-40)39-19-6-1-7-20-39)32(25-27-11-8-10-26-9-2-3-12-30(26)27)38-35(44)41-23-17-29(18-24-41)42-33-14-5-4-13-31(33)37-36(42)45/h2-5,8-14,28-29,32H,1,6-7,15-25H2,(H,37,45)(H,38,44)/t32-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387499
PNG
(CHEMBL2059799)
Show SMILES O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C36H44N6O3/c43-34(40-20-14-29(15-21-40)39-18-6-1-7-19-39)32(25-26-12-13-27-8-2-3-9-28(27)24-26)38-35(44)41-22-16-30(17-23-41)42-33-11-5-4-10-31(33)37-36(42)45/h2-5,8-13,24,29-30,32H,1,6-7,14-23,25H2,(H,37,45)(H,38,44)/t32-/m1/s1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387513
PNG
(CHEMBL2059880)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C34H42N6O3S/c41-32(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-31-11-5-2-8-27(24)31)36-33(42)39-20-14-26(15-21-39)40-30-10-4-3-9-28(30)35-34(40)43/h2-5,8-11,23,25-26,29H,1,6-7,12-22H2,(H,35,43)(H,36,42)/t29-/m1/s1
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n/an/a 84n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387502
PNG
(CHEMBL2059802)
Show SMILES Cn1cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)c2ccccc12 |r|
Show InChI InChI=1S/C35H45N7O3/c1-38-24-25(28-9-3-5-11-31(28)38)23-30(33(43)40-19-13-26(14-20-40)39-17-7-2-8-18-39)37-34(44)41-21-15-27(16-22-41)42-32-12-6-4-10-29(32)36-35(42)45/h3-6,9-12,24,26-27,30H,2,7-8,13-23H2,1H3,(H,36,45)(H,37,44)/t30-/m1/s1
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n/an/a 100n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387513
PNG
(CHEMBL2059880)
Show SMILES O=C(N[C@H](Cc1csc2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C34H42N6O3S/c41-32(38-18-12-25(13-19-38)37-16-6-1-7-17-37)29(22-24-23-44-31-11-5-2-8-27(24)31)36-33(42)39-20-14-26(15-21-39)40-30-10-4-3-9-28(30)35-34(40)43/h2-5,8-11,23,25-26,29H,1,6-7,12-22H2,(H,35,43)(H,36,42)/t29-/m1/s1
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n/an/a 870n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using 7-benzyloxy-4-trifluoromethylcoumarin as substrate ...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387500
PNG
(CHEMBL2059800)
Show SMILES O=C(N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C38H46N6O3/c45-36(42-23-17-31(18-24-42)41-21-7-2-8-22-41)34(27-28-13-15-30(16-14-28)29-9-3-1-4-10-29)40-37(46)43-25-19-32(20-26-43)44-35-12-6-5-11-33(35)39-38(44)47/h1,3-6,9-16,31-32,34H,2,7-8,17-27H2,(H,39,47)(H,40,46)/t34-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387512
PNG
(CHEMBL2059794)
Show SMILES Oc1c(Br)cc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1Br |r|
Show InChI InChI=1S/C32H40Br2N6O4/c33-24-18-21(19-25(34)29(24)41)20-27(30(42)38-14-8-22(9-15-38)37-12-4-1-5-13-37)36-31(43)39-16-10-23(11-17-39)40-28-7-3-2-6-26(28)35-32(40)44/h2-3,6-7,18-19,22-23,27,41H,1,4-5,8-17,20H2,(H,35,44)(H,36,43)/t27-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387503
PNG
(CHEMBL2059803)
Show SMILES O=C(NC(Cc1ccc2[nH]ccc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C34H43N7O3/c42-32(39-18-11-26(12-19-39)38-16-4-1-5-17-38)30(23-24-8-9-28-25(22-24)10-15-35-28)37-33(43)40-20-13-27(14-21-40)41-31-7-3-2-6-29(31)36-34(41)44/h2-3,6-10,15,22,26-27,30,35H,1,4-5,11-14,16-21,23H2,(H,36,44)(H,37,43)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387507
PNG
(CHEMBL2059852)
Show SMILES O=C(N[C@@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m0/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387509
PNG
(CHEMBL2059877)
Show SMILES O=C(N[C@H](Cc1ccc2NC(=O)Cc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C35H45N7O4/c43-32-22-26-20-24(8-9-30(26)36-32)21-31(33(44)40-16-10-27(11-17-40)39-14-4-1-5-15-39)38-34(45)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)37-35(42)46/h2-3,6-9,20,27-28,31H,1,4-5,10-19,21-23H2,(H,36,43)(H,37,46)(H,38,45)/t31-/m1/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387488
PNG
(CHEMBL2059786)
Show SMILES CC(C)C[C@@H](NC(=O)N1CCC(CC1)n1c2ccccc2[nH]c1=O)C(=O)N1CCC(CC1)N1CCCCC1 |r|
Show InChI InChI=1S/C29H44N6O3/c1-21(2)20-25(27(36)33-16-10-22(11-17-33)32-14-6-3-7-15-32)31-28(37)34-18-12-23(13-19-34)35-26-9-5-4-8-24(26)30-29(35)38/h4-5,8-9,21-23,25H,3,6-7,10-20H2,1-2H3,(H,30,38)(H,31,37)/t25-/m1/s1
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n/an/a 1.60E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387504
PNG
(CHEMBL2059804)
Show SMILES O=C(NC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O
Show InChI InChI=1S/C33H42N8O3/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(21-23-8-9-27-24(20-23)22-34-37-27)36-32(43)40-18-12-26(13-19-40)41-30-7-3-2-6-28(30)35-33(41)44/h2-3,6-9,20,22,25-26,29H,1,4-5,10-19,21H2,(H,34,37)(H,35,44)(H,36,43)
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n/an/a 1.70E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387510
PNG
(CHEMBL2059878)
Show SMILES O=C(N[C@H](Cc1ccc2nn[nH]c2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C33H43N9O3/c43-31(40-16-10-25(11-17-40)39-14-4-1-5-15-39)30(21-23-8-9-28-29(20-23)37-38-36-28)35-32(44)41-18-12-26(13-19-41)42-22-24-6-2-3-7-27(24)34-33(42)45/h2-3,6-9,20,25-26,30H,1,4-5,10-19,21-22H2,(H,34,45)(H,35,44)(H,36,37,38)/t30-/m1/s1
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n/an/a 2.30E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387508
PNG
(CHEMBL2059853)
Show SMILES O=C(N[C@H](Cc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O |r|
Show InChI InChI=1S/C34H43N7O5/c42-31(39-16-10-25(11-17-39)38-14-4-1-5-15-38)29(20-23-8-9-28-30(21-23)46-34(45)37-28)36-32(43)40-18-12-26(13-19-40)41-22-24-6-2-3-7-27(24)35-33(41)44/h2-3,6-9,21,25-26,29H,1,4-5,10-20,22H2,(H,35,44)(H,36,43)(H,37,45)/t29-/m1/s1
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n/an/a 3.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387492
PNG
(CHEMBL2059790)
Show SMILES Oc1ccc(C[C@@H](NC(=O)N2CCC(CC2)n2c3ccccc3[nH]c2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc1 |r|
Show InChI InChI=1S/C32H42N6O4/c39-26-10-8-23(9-11-26)22-28(30(40)36-18-12-24(13-19-36)35-16-4-1-5-17-35)34-31(41)37-20-14-25(15-21-37)38-29-7-3-2-6-27(29)33-32(38)42/h2-3,6-11,24-25,28,39H,1,4-5,12-22H2,(H,33,42)(H,34,41)/t28-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50387501
PNG
(CHEMBL2059801)
Show SMILES O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)n1c2ccccc2[nH]c1=O |r|
Show InChI InChI=1S/C34H43N7O3/c42-32(39-18-12-25(13-19-39)38-16-6-1-7-17-38)30(22-24-23-35-28-9-3-2-8-27(24)28)37-33(43)40-20-14-26(15-21-40)41-31-11-5-4-10-29(31)36-34(41)44/h2-5,8-11,23,25-26,30,35H,1,6-7,12-22H2,(H,36,44)(H,37,43)/t30-/m1/s1
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n/an/a>4.00E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4 expressed in baculo-virus infected insect microsomes using benzyloxyresorufin as substrate after 45 mins by fl...

Bioorg Med Chem Lett 22: 4723-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.074
BindingDB Entry DOI: 10.7270/Q2SN0B1W
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%