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Compile Data Set for Download or QSAR

Found 947 hits with Last Name = 'robb' and Initial = 'gr'   
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
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508937
PNG
(CHEMBL4448046)
Show SMILES Cn1nc2CSCc3nn(C)c(Cl)c3-c3c(Cl)ccc4c(CCCOc5cc(SCc1c2)cc1ccccc51)c(C(O)=O)n(C)c34
Show InChI InChI=1S/C34H31Cl2N5O3S2/c1-39-31-25-10-11-26(35)29(31)30-27(38-41(3)33(30)36)18-45-16-20-14-21(40(2)37-20)17-46-22-13-19-7-4-5-8-23(19)28(15-22)44-12-6-9-24(25)32(39)34(42)43/h4-5,7-8,10-11,13-15H,6,9,12,16-18H2,1-3H3,(H,42,43)
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 0.700n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508939
PNG
(CHEMBL4443085)
Show SMILES Cc1cc(CSCc2nn(C)c(C)c2-c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(O)=O)nn1C |(21.19,-26.33,;22.68,-25.93,;23.37,-24.56,;24.9,-24.79,;25.99,-23.71,;27.47,-24.11,;28.56,-23.02,;30.05,-23.42,;30.52,-24.88,;32.06,-24.88,;32.84,-26.21,;32.54,-23.42,;34.03,-23.02,;31.29,-22.51,;31.29,-20.97,;29.96,-20.21,;29.96,-18.67,;31.29,-17.89,;32.62,-18.66,;34.09,-18.19,;34.49,-16.7,;35.97,-16.3,;36.37,-14.82,;37.86,-14.42,;38.26,-12.93,;37.17,-11.83,;37.57,-10.35,;39.06,-9.95,;40.14,-11.03,;41.62,-10.63,;42.72,-11.71,;42.34,-13.2,;40.85,-13.61,;39.75,-12.52,;34.99,-19.43,;34.09,-20.68,;32.62,-20.2,;36.53,-19.43,;37.3,-20.76,;37.3,-18.1,;25.13,-26.32,;23.76,-27.02,;23.36,-28.5,)|
Show InChI InChI=1S/C34H35N5O3S/c1-21-18-24(36-38(21)3)19-43-20-29-31(22(2)39(4)37-29)28-14-8-13-26-27(33(34(40)41)35-32(26)28)15-9-17-42-30-16-7-11-23-10-5-6-12-25(23)30/h5-8,10-14,16,18,35H,9,15,17,19-20H2,1-4H3,(H,40,41)
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 42n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508950
PNG
(CHEMBL4472439)
Show SMILES C[C@H]1CCN(C)C(=O)C[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CN2c3ccccc3CC[C@H](NC(=O)C[C@H](Cc3ccc(Cl)cc3)N1)C2=O |r|
Show InChI InChI=1S/C37H42Cl3N5O4/c1-23-15-16-44(2)36(48)21-29(18-25-9-13-30(39)31(40)19-25)42-35(47)22-45-33-6-4-3-5-26(33)10-14-32(37(45)49)43-34(46)20-28(41-23)17-24-7-11-27(38)12-8-24/h3-9,11-13,19,23,28-29,32,41H,10,14-18,20-22H2,1-2H3,(H,42,47)(H,43,46)/t23-,28-,29+,32-/m0/s1
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 48n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Neuronal acetylcholine receptor subunit alpha-4


(Homo sapiens (Human))		BDBM50047420
PNG
(CHEMBL3319405)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(ccc3Cl)N3CCOCC3)sc2c1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-30-8-6-17(7-9-30)38(34,35)18-3-5-21-22(15-18)37-25(27-21)29-24(33)28-23(32)19-14-16(2-4-20(19)26)31-10-12-36-13-11-31/h2-5,14-15,17H,6-13H2,1H3,(H2,27,28,29,32,33)
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 52n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of alpha4 nAChR (unknown origin)

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508947
PNG
(CHEMBL4460550)
Show SMILES CN1CCCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC1=O)C2=O |r|
Show InChI InChI=1S/C36H40Cl3N5O4/c1-43-16-4-15-40-27(17-23-7-11-26(37)12-8-23)20-33(45)42-31-14-10-25-5-2-3-6-32(25)44(36(31)48)22-34(46)41-28(21-35(43)47)18-24-9-13-29(38)30(39)19-24/h2-3,5-9,11-13,19,27-28,31,40H,4,10,14-18,20-22H2,1H3,(H,41,46)(H,42,45)/t27-,28+,31-/m0/s1
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 155n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))		BDBM50047420
PNG
(CHEMBL3319405)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(ccc3Cl)N3CCOCC3)sc2c1
Show InChI InChI=1S/C25H28ClN5O5S2/c1-30-8-6-17(7-9-30)38(34,35)18-3-5-21-22(15-18)37-25(27-21)29-24(33)28-23(32)19-14-16(2-4-20(19)26)31-10-12-36-13-11-31/h2-5,14-15,17H,6-13H2,1H3,(H2,27,28,29,32,33)
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 290n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of DAT (unknown origin)

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508938
PNG
(CHEMBL1984039)
Show SMILES Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c([nH]c12)C(O)=O |(-6.44,-15.46,;-4.9,-15.46,;-3.99,-16.71,;-2.53,-16.23,;-1.28,-17.14,;-2.53,-14.69,;-1.28,-13.79,;-3.99,-14.22,;-4.47,-12.75,;-5.97,-12.43,;-6.45,-10.97,;-5.42,-9.83,;-3.91,-10.15,;-2.67,-9.24,;-2.67,-7.7,;-1.33,-6.93,;-1.33,-5.39,;,-4.62,;,-3.08,;-1.33,-2.31,;-1.33,-.77,;;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,;2.67,-3.08,;1.33,-2.31,;-1.42,-10.15,;-1.9,-11.61,;-3.44,-11.61,;.04,-9.67,;1.19,-10.7,;.36,-8.16,)|
Show InChI InChI=1S/C28H27N3O3/c1-17-25(18(2)31(3)30-17)23-13-7-12-21-22(27(28(32)33)29-26(21)23)14-8-16-34-24-15-6-10-19-9-4-5-11-20(19)24/h4-7,9-13,15,29H,8,14,16H2,1-3H3,(H,32,33)
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 290n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508940
PNG
(CHEMBL4582512)
Show SMILES C[C@@H]1CCN(C)C(=O)C[C@@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)CN2c3ccccc3CC[C@H](NC(=O)C[C@H](Cc3ccc(Cl)cc3)N1)C2=O |r|
Show InChI InChI=1S/C37H42Cl3N5O4/c1-23-15-16-44(2)36(48)21-29(18-25-9-13-30(39)31(40)19-25)42-35(47)22-45-33-6-4-3-5-26(33)10-14-32(37(45)49)43-34(46)20-28(41-23)17-24-7-11-27(38)12-8-24/h3-9,11-13,19,23,28-29,32,41H,10,14-18,20-22H2,1-2H3,(H,42,47)(H,43,46)/t23-,28+,29-,32+/m1/s1
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 739n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508942
PNG
(CHEMBL4449849)
Show SMILES CNC(=O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)CN1c2ccccc2CC[C@H](NC(=O)C[C@@H](N)Cc2ccc(Cl)cc2)C1=O |r|
Show InChI InChI=1S/C33H36Cl3N5O4/c1-38-30(42)18-25(15-21-8-12-26(35)27(36)16-21)39-32(44)19-41-29-5-3-2-4-22(29)9-13-28(33(41)45)40-31(43)17-24(37)14-20-6-10-23(34)11-7-20/h2-8,10-12,16,24-25,28H,9,13-15,17-19,37H2,1H3,(H,38,42)(H,39,44)(H,40,43)/t24-,25+,28-/m0/s1
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 1.99E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508941
PNG
(CHEMBL4442625)
Show SMILES CC1CCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC(=O)N1C)C2=O |r|
Show InChI InChI=1S/C37H42Cl3N5O4/c1-23-15-16-41-28(17-24-7-11-27(38)12-8-24)20-34(46)43-32-14-10-26-5-3-4-6-33(26)45(37(32)49)22-35(47)42-29(21-36(48)44(23)2)18-25-9-13-30(39)31(40)19-25/h3-9,11-13,19,23,28-29,32,41H,10,14-18,20-22H2,1-2H3,(H,42,47)(H,43,46)/t23?,28-,29+,32-/m0/s1
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 4.96E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508941
PNG
(CHEMBL4442625)
Show SMILES CC1CCN[C@@H](Cc2ccc(Cl)cc2)CC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N[C@H](Cc3ccc(Cl)c(Cl)c3)CC(=O)N1C)C2=O |r|
Show InChI InChI=1S/C37H42Cl3N5O4/c1-23-15-16-41-28(17-24-7-11-27(38)12-8-24)20-34(46)43-32-14-10-26-5-3-4-6-33(26)45(37(32)49)22-35(47)42-29(21-36(48)44(23)2)18-25-9-13-30(39)31(40)19-25/h3-9,11-13,19,23,28-29,32,41H,10,14-18,20-22H2,1-2H3,(H,42,47)(H,43,46)/t23?,28-,29+,32-/m0/s1
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 4.96E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))		BDBM50508936
PNG
(CHEMBL4590345)
Show SMILES Clc1ccc(C[C@H]2CC(=O)N[C@H]3CCc4ccccc4N(CC(=O)N[C@H](Cc4ccc(Cl)c(Cl)c4)CC(=O)NCCCN2)C3=O)cc1 |r|
Show InChI InChI=1S/C35H38Cl3N5O4/c36-25-10-6-22(7-11-25)16-26-19-33(45)42-30-13-9-24-4-1-2-5-31(24)43(35(30)47)21-34(46)41-27(20-32(44)40-15-3-14-39-26)17-23-8-12-28(37)29(38)18-23/h1-2,4-8,10-12,18,26-27,30,39H,3,9,13-17,19-21H2,(H,40,44)(H,41,46)(H,42,45)/t26-,27+,30-/m0/s1
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 5.21E+3n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of Mcl1 (unknown origin) by TR-FRET assay

J Med Chem 62: 9418-9437 (2019)


Article DOI: 10.1021/acs.jmedchem.9b00716
BindingDB Entry DOI: 10.7270/Q2PV6PNH
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047485
PNG
(CHEMBL3319217)
Show SMILES CCc1ccc(Cl)c(c1)C(=O)NC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1
Show InChI InChI=1S/C25H30ClN5O4S2/c1-3-17-5-7-20(26)19(15-17)23(32)28-24(33)29-25-27-21-8-6-18(16-22(21)36-25)37(34,35)14-4-9-31-12-10-30(2)11-13-31/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,27,28,29,32,33)
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n/an/a 0.0780n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047481
PNG
(CHEMBL3319221)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)-n4cccc4)sc3c2)CC1
Show InChI InChI=1S/C27H29ClN6O4S2/c1-32-12-14-33(15-13-32)9-4-16-40(37,38)20-6-8-23-24(18-20)39-27(29-23)31-26(36)30-25(35)21-17-19(5-7-22(21)28)34-10-2-3-11-34/h2-3,5-8,10-11,17-18H,4,9,12-16H2,1H3,(H2,29,30,31,35,36)
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n/an/a 0.150n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047429
PNG
(CHEMBL3319398)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(N5CCCC5)c(cc4Cl)C#N)sc3c2)CC1
Show InChI InChI=1S/C28H32ClN7O4S2/c1-34-10-12-35(13-11-34)7-4-14-42(39,40)20-5-6-23-25(16-20)41-28(31-23)33-27(38)32-26(37)21-17-24(36-8-2-3-9-36)19(18-30)15-22(21)29/h5-6,15-17H,2-4,7-14H2,1H3,(H2,31,32,33,37,38)
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n/an/a 0.240n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047480
PNG
(CHEMBL3319222)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)N4CCCC4)sc3c2)CC1
Show InChI InChI=1S/C27H33ClN6O4S2/c1-32-12-14-33(15-13-32)9-4-16-40(37,38)20-6-8-23-24(18-20)39-27(29-23)31-26(36)30-25(35)21-17-19(5-7-22(21)28)34-10-2-3-11-34/h5-8,17-18H,2-4,9-16H2,1H3,(H2,29,30,31,35,36)
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n/an/a 0.290n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047482
PNG
(CHEMBL3319220)
Show SMILES CCOc1ccc(Cl)c(c1)C(=O)NC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1
Show InChI InChI=1S/C25H30ClN5O5S2/c1-3-36-17-5-7-20(26)19(15-17)23(32)28-24(33)29-25-27-21-8-6-18(16-22(21)37-25)38(34,35)14-4-9-31-12-10-30(2)11-13-31/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,27,28,29,32,33)
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n/an/a 0.310n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047431
PNG
(CHEMBL3319397)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(c(Cl)cc4Cl)-n4cccn4)sc3c2)CC1
Show InChI InChI=1S/C26H27Cl2N7O4S2/c1-33-9-11-34(12-10-33)7-3-13-41(38,39)17-4-5-21-23(14-17)40-26(30-21)32-25(37)31-24(36)18-15-22(20(28)16-19(18)27)35-8-2-6-29-35/h2,4-6,8,14-16H,3,7,9-13H2,1H3,(H2,30,31,32,36,37)
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n/an/a 0.310n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047483
PNG
(CHEMBL3319219)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)C4CC4)sc3c2)CC1
Show InChI InChI=1S/C26H30ClN5O4S2/c1-31-10-12-32(13-11-31)9-2-14-38(35,36)19-6-8-22-23(16-19)37-26(28-22)30-25(34)29-24(33)20-15-18(17-3-4-17)5-7-21(20)27/h5-8,15-17H,2-4,9-14H2,1H3,(H2,28,29,30,33,34)
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n/an/a 0.330n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50448693
PNG
(CHEMBL3127857)
Show SMILES OC12CC3CC(C1)C(NC(=O)c1sc(OC4CC(C4)C#N)nc1[C@H]1CCCO1)C(C3)C2 |r,wD:23.25,TLB:8:7:29:30.1.2,6:1:7.5.4:29,THB:6:5:29:30.1.2,2:1:7:4.3.29,2:3:7:30.6.1,0:1:7:4.3.29,0:1:7.5.4:29,(20.14,-39,;18.6,-39.04,;18.64,-37.51,;17.25,-36.9,;16.19,-38.12,;16.16,-39.71,;17.56,-40.3,;14.66,-40.1,;13.33,-40.87,;12,-40.11,;11.99,-38.57,;10.66,-40.88,;9.43,-39.96,;8.17,-40.84,;6.72,-40.34,;5.61,-41.41,;4.08,-41.4,;4.06,-42.94,;5.6,-42.96,;2.95,-44.01,;1.85,-45.09,;8.63,-42.31,;10.17,-42.34,;11.05,-43.6,;10.56,-45.05,;11.79,-45.98,;13.05,-45.09,;12.6,-43.62,;15.88,-38.85,;15.89,-37.35,;17.19,-39.36,)|
Show InChI InChI=1S/C23H29N3O4S/c24-11-13-6-16(7-13)30-22-26-19(17-2-1-3-29-17)20(31-22)21(27)25-18-14-4-12-5-15(18)10-23(28,8-12)9-14/h12-18,28H,1-10H2,(H,25,27)/t12?,13?,14?,15?,16?,17-,18?,23?/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis

J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50448706
PNG
(CHEMBL3127854)
Show SMILES COc1nc([C@H]2CCCO2)c(s1)C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2 |r,wU:22.25,wD:15.16,5.4,TLB:14:15:19:21.22.24,25:22:15.16.17:19,THB:25:16:19:21.22.24,24:22:15:17.18.19,24:18:15:21.25.22,23:22:15:17.18.19,23:22:15.16.17:19,(.87,-30.81,;2.03,-29.8,;3.48,-30.3,;3.94,-31.77,;5.48,-31.79,;6.36,-33.05,;5.87,-34.5,;7.1,-35.43,;8.36,-34.54,;7.91,-33.07,;5.97,-30.33,;4.74,-29.41,;7.31,-29.56,;7.3,-28.02,;8.64,-30.32,;9.97,-29.55,;11.47,-29.16,;11.5,-27.57,;12.56,-26.36,;11.2,-26.81,;11.19,-28.3,;12.5,-28.81,;13.91,-28.49,;15.45,-28.45,;13.95,-26.96,;12.87,-29.75,)|
Show InChI InChI=1S/C19H26N2O4S/c1-24-18-21-15(13-3-2-4-25-13)16(26-18)17(22)20-14-11-5-10-6-12(14)9-19(23,7-10)8-11/h10-14,23H,2-9H2,1H3,(H,20,22)/t10?,11?,12?,13-,14-,19-/m1/s1
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis

J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047688
PNG
(CHEMBL3319407)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(N4CCCC4)c(cc3Cl)C#N)sc2c1
Show InChI InChI=1S/C26H27ClN6O4S2/c1-32-10-6-17(7-11-32)39(36,37)18-4-5-21-23(13-18)38-26(29-21)31-25(35)30-24(34)19-14-22(33-8-2-3-9-33)16(15-28)12-20(19)27/h4-5,12-14,17H,2-3,6-11H2,1H3,(H2,29,30,31,34,35)
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n/an/a 0.400n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047426
PNG
(CHEMBL3319400)
Show SMILES CCN(CC)CCCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(ccc3Cl)-n3cccc3)sc2c1
Show InChI InChI=1S/C26H28ClN5O4S2/c1-3-31(4-2)12-7-15-38(35,36)19-9-11-22-23(17-19)37-26(28-22)30-25(34)29-24(33)20-16-18(8-10-21(20)27)32-13-5-6-14-32/h5-6,8-11,13-14,16-17H,3-4,7,12,15H2,1-2H3,(H2,28,29,30,33,34)
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50448731
PNG
(CHEMBL3127868)
Show SMILES O[C@@]12CC3CC(C1)[C@H](NC(=O)c1sc(OCC4CC4)nc1C1CC1)C(C3)C2 |r,wU:1.0,wD:7.8,TLB:8:7:25:26.1.2,6:1:7.5.4:25,THB:6:5:25:26.1.2,2:1:7:4.3.25,2:3:7:26.6.1,0:1:7:4.3.25,0:1:7.5.4:25,(19.29,-27.92,;17.75,-27.95,;17.79,-26.42,;16.4,-25.82,;15.34,-27.03,;15.31,-28.62,;16.72,-29.21,;13.81,-29.01,;12.48,-29.79,;11.15,-29.02,;11.14,-27.48,;9.82,-29.8,;8.59,-28.87,;7.33,-29.76,;5.87,-29.26,;4.71,-30.27,;3.25,-29.77,;2.23,-28.61,;1.73,-30.06,;7.78,-31.23,;9.32,-31.26,;10.21,-32.51,;10.34,-34.04,;11.6,-33.16,;15.03,-27.76,;15.04,-26.27,;16.35,-28.27,)|
Show InChI InChI=1S/C21H28N2O3S/c24-19(22-16-14-5-12-6-15(16)9-21(25,7-12)8-14)18-17(13-3-4-13)23-20(27-18)26-10-11-1-2-11/h11-16,25H,1-10H2,(H,22,24)/t12?,14?,15?,16-,21-
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n/an/a 0.430n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis

J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50448704
PNG
(CHEMBL3127856)
Show SMILES COC[C@H](C)Oc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wU:3.3,wD:9.8,TLB:18:19:23:25.26.28,29:26:19.20.21:23,THB:29:20:23:25.26.28,28:26:19:21.22.23,28:22:19:25.29.26,27:26:19:21.22.23,27:26:19.20.21:23,(31.36,-30.47,;32.82,-30.97,;33.98,-29.96,;35.44,-30.46,;35.73,-31.97,;36.6,-29.45,;38.06,-29.95,;38.51,-31.42,;40.05,-31.44,;40.93,-32.7,;40.44,-34.15,;41.67,-35.08,;42.93,-34.19,;42.48,-32.72,;40.55,-29.98,;39.32,-29.06,;41.88,-29.21,;41.87,-27.67,;43.21,-29.97,;44.54,-29.2,;46.04,-28.81,;46.07,-27.22,;47.13,-26.01,;45.78,-26.46,;45.76,-27.95,;47.08,-28.46,;48.48,-28.14,;50.02,-28.1,;48.52,-26.61,;47.45,-29.4,)|
Show InChI InChI=1S/C22H32N2O5S/c1-12(11-27-2)29-21-24-18(16-4-3-5-28-16)19(30-21)20(25)23-17-14-6-13-7-15(17)10-22(26,8-13)9-14/h12-17,26H,3-11H2,1-2H3,(H,23,25)/t12-,13?,14?,15?,16+,17?,22?/m0/s1
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n/an/a 0.450n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis

J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047474
PNG
(CHEMBL3319228)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4ccc(cc4Cl)-n4ccc(C)n4)sc3c2)CC1
Show InChI InChI=1S/C27H30ClN7O4S2/c1-18-8-10-35(32-18)19-4-6-21(22(28)16-19)25(36)30-26(37)31-27-29-23-7-5-20(17-24(23)40-27)41(38,39)15-3-9-34-13-11-33(2)12-14-34/h4-8,10,16-17H,3,9,11-15H2,1-2H3,(H2,29,30,31,36,37)
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n/an/a 0.480n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))		BDBM50448705
PNG
(CHEMBL3127855)
Show SMILES COCCOc1nc([C@H]2CCCO2)c(s1)C(=O)NC1C2CC3CC1CC(O)(C3)C2 |r,wD:8.7,TLB:17:18:22:24.25.27,28:25:18.19.20:22,THB:28:19:22:24.25.27,27:25:18:20.21.22,27:21:18:24.28.25,26:25:18:20.21.22,26:25:18.19.20:22,(13.52,-30.59,;14.98,-31.09,;16.14,-30.08,;17.6,-30.58,;18.76,-29.57,;20.21,-30.07,;20.66,-31.54,;22.2,-31.57,;23.09,-32.83,;22.6,-34.28,;23.83,-35.2,;25.09,-34.32,;24.64,-32.85,;22.7,-30.11,;21.47,-29.18,;24.03,-29.33,;24.03,-27.79,;25.37,-30.1,;26.7,-29.32,;28.2,-28.94,;28.22,-27.34,;29.29,-26.13,;27.93,-26.58,;27.92,-28.07,;29.23,-28.58,;30.64,-28.26,;32.18,-28.23,;30.68,-26.73,;29.6,-29.52,)|
Show InChI InChI=1S/C21H30N2O5S/c1-26-5-6-28-20-23-17(15-3-2-4-27-15)18(29-20)19(24)22-16-13-7-12-8-14(16)11-21(25,9-12)10-13/h12-16,25H,2-11H2,1H3,(H,22,24)/t12?,13?,14?,15-,16?,21?/m1/s1
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n/an/a 0.490n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant human 11beta-HSD1 using cortisone/[3H]-cortisone as substrate after 5 hrs by reverse-phase HPLC analysis

J Med Chem 57: 970-86 (2014)


Article DOI: 10.1021/jm4016729
BindingDB Entry DOI: 10.7270/Q2Z32149
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047475
PNG
(CHEMBL3319227)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)-n4ccc(C)n4)sc3c2)CC1
Show InChI InChI=1S/C27H30ClN7O4S2/c1-18-8-10-35(32-18)19-4-6-22(28)21(16-19)25(36)30-26(37)31-27-29-23-7-5-20(17-24(23)40-27)41(38,39)15-3-9-34-13-11-33(2)12-14-34/h4-8,10,16-17H,3,9,11-15H2,1-2H3,(H2,29,30,31,36,37)
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n/an/a 0.530n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047428
PNG
(CHEMBL3319399)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc5n(C)ccc5cc4Cl)sc3c2)CC1
Show InChI InChI=1S/C26H29ClN6O4S2/c1-31-9-11-33(12-10-31)7-3-13-39(36,37)18-4-5-21-23(15-18)38-26(28-21)30-25(35)29-24(34)19-16-22-17(14-20(19)27)6-8-32(22)2/h4-6,8,14-16H,3,7,9-13H2,1-2H3,(H2,28,29,30,34,35)
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n/an/a 0.570n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		CHEMBL5283628
PNG
PDB
MMDB

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n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593696
PNG
(CHEMBL5200601)
Show SMILES C[C@H]1C[C@H](CCN1C)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593694
PNG
(CHEMBL5193253)
Show SMILES CN1CC[C@@H]([C@H](F)C1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r|
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n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		CHEMBL5270030
PNG
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n/an/a 0.600n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047432
PNG
(CHEMBL3319396)
Show SMILES COc1cc(Cl)c(cc1-n1cccn1)C(=O)NC(=O)Nc1nc2ccc(cc2s1)S(=O)(=O)CCCN1CCN(C)CC1
Show InChI InChI=1S/C27H30ClN7O5S2/c1-33-10-12-34(13-11-33)8-4-14-42(38,39)18-5-6-21-24(15-18)41-27(30-21)32-26(37)31-25(36)19-16-22(35-9-3-7-29-35)23(40-2)17-20(19)28/h3,5-7,9,15-17H,4,8,10-14H2,1-2H3,(H2,30,31,32,36,37)
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n/an/a 0.620n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047478
PNG
(CHEMBL3319225)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)-n4cccn4)sc3c2)CC1
Show InChI InChI=1S/C26H28ClN7O4S2/c1-32-11-13-33(14-12-32)9-3-15-40(37,38)19-5-7-22-23(17-19)39-26(29-22)31-25(36)30-24(35)20-16-18(4-6-21(20)27)34-10-2-8-28-34/h2,4-8,10,16-17H,3,9,11-15H2,1H3,(H2,29,30,31,35,36)
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n/an/a 0.670n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047479
PNG
(CHEMBL3319224)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)-c4ccccn4)sc3c2)CC1
Show InChI InChI=1S/C28H29ClN6O4S2/c1-34-12-14-35(15-13-34)11-4-16-41(38,39)20-7-9-24-25(18-20)40-28(31-24)33-27(37)32-26(36)21-17-19(6-8-22(21)29)23-5-2-3-10-30-23/h2-3,5-10,17-18H,4,11-16H2,1H3,(H2,31,32,33,36,37)
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n/an/a 0.690n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047418
PNG
(CHEMBL3319223)
Show SMILES CN1CCN(CCCS(=O)(=O)c2ccc3nc(NC(=O)NC(=O)c4cc(ccc4Cl)N4CCOCC4)sc3c2)CC1
Show InChI InChI=1S/C27H33ClN6O5S2/c1-32-8-10-33(11-9-32)7-2-16-41(37,38)20-4-6-23-24(18-20)40-27(29-23)31-26(36)30-25(35)21-17-19(3-5-22(21)28)34-12-14-39-15-13-34/h3-6,17-18H,2,7-16H2,1H3,(H2,29,30,31,35,36)
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n/an/a 0.770n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593693
PNG
(CHEMBL5201376)
Show SMILES CN(C)C(=O)CN1CCC(CC1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1
PDB
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n/an/a 0.800n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Growth hormone secretagogue receptor type 1


(Homo sapiens (Human))		BDBM50047687
PNG
(CHEMBL3319406)
Show SMILES CN1CCC(CC1)S(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(ccc3Cl)N3CCCC3)sc2c1
Show InChI InChI=1S/C25H28ClN5O4S2/c1-30-12-8-17(9-13-30)37(34,35)18-5-7-21-22(15-18)36-25(27-21)29-24(33)28-23(32)19-14-16(4-6-20(19)26)31-10-2-3-11-31/h4-7,14-15,17H,2-3,8-13H2,1H3,(H2,27,28,29,32,33)
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n/an/a 0.920n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [125I]human ghrelin from human GHS-R1a expressed in HEK cell membranes after 60 mins by gamma counting method

J Med Chem 57: 6128-40 (2014)


Article DOI: 10.1021/jm500610n
BindingDB Entry DOI: 10.7270/Q279469X
More data for this
Ligand-Target Pair
Phosphatidylinositol 4-kinase alpha


(Homo sapiens (Human))		BDBM50107257
PNG
(CHEMBL3600785)
Show SMILES OC(=O)[C@H]1CC[C@H](CNc2nc3ccc(cc3s2)-c2ccn(CC3CC3)c(=O)c2)CC1 |r,wU:6.6,wD:3.2,(11.72,2.53,;11.11,1.45,;11.74,.39,;9.57,1.44,;8.78,2.76,;7.24,2.75,;6.49,1.4,;4.95,1.38,;4.2,.04,;2.66,.02,;1.76,-1.24,;.3,-.77,;-1.03,-1.55,;-2.38,-.77,;-2.38,.77,;-1.03,1.55,;.3,.77,;1.76,1.24,;-3.71,1.53,;-5.05,.76,;-6.38,1.53,;-6.38,3.07,;-7.72,3.83,;-9.05,3.06,;-10.51,3.1,;-9.73,1.77,;-5.05,3.84,;-5.05,5.07,;-3.72,3.07,;7.28,.08,;8.82,.1,)|
Show InChI InChI=1S/C24H27N3O3S/c28-22-12-19(9-10-27(22)14-16-1-2-16)18-7-8-20-21(11-18)31-24(26-20)25-13-15-3-5-17(6-4-15)23(29)30/h7-12,15-17H,1-6,13-14H2,(H,25,26)(H,29,30)/t15-,17-
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal FLAG-tagged human full length recombinant PI4K3alpha using D-myo-phosphatidylinositol substrate and ATP incubated for 45 min...

Bioorg Med Chem Lett 25: 3189-93 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.093
BindingDB Entry DOI: 10.7270/Q2KK9DKR
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593692
PNG
(CHEMBL5200432)
Show SMILES CN(C)CC(=O)N1CCC(CC1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1
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Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593695
PNG
(CHEMBL5209502)
Show SMILES CN1CC[C@@H]([C@@H](F)C1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r|
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Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593697
PNG
(CHEMBL5196755)
Show SMILES C[C@@H]1C[C@H](CCN1C)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(C)c3=O)n2)cn1 |r|
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Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593700
PNG
(CHEMBL5193024)
Show SMILES CN1CC2(CC(C2)n2cc(Nc3nc(NC4(C)CC4)c4c(ccn(C)c4=O)n3)cn2)C1
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Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50593710
PNG
(CHEMBL5193053)
Show SMILES CN1CCC(CC1)n1cc(Nc2nc(NC3(C)CC3)c3c(ccn(-c4cnn[nH]4)c3=O)n2)cn1
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TBA



Citation and Details

Article DOI: 10.1016/j.bmc.2022.116729
BindingDB Entry DOI: 10.7270/Q22V2M4V
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		CHEMBL5288696
PNG
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Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		CHEMBL5281595
PNG
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Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		CHEMBL5290090
PNG
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Citation and Details
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50505749
PNG
(CHEMBL4439748)
Show SMILES COC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:13.17,wD:10.10,(59.5,-20.65,;59.52,-19.11,;58.19,-18.33,;58.21,-16.8,;56.86,-19.09,;56.84,-20.63,;55.5,-21.39,;54.18,-20.61,;54.18,-19.07,;55.52,-18.3,;52.83,-21.36,;51.5,-20.59,;50.15,-21.35,;50.16,-22.89,;51.49,-23.67,;52.82,-22.9,;48.82,-23.66,;48.82,-25.2,;50.15,-25.98,;50.15,-27.52,;51.48,-28.29,;52.81,-27.52,;52.97,-25.99,;54.47,-25.67,;55.24,-27,;56.77,-27,;54.21,-28.15,;48.82,-28.29,;47.49,-27.52,;46.16,-28.3,;44.82,-27.55,;44.8,-26,;46.13,-25.22,;47.47,-25.98,;43.46,-25.26,;42.13,-24.5,)|
Show InChI InChI=1S/C25H31N9O2/c1-32-16-19(15-27-32)29-24-30-22-8-3-17(14-26)13-21(22)23(31-24)28-18-4-6-20(7-5-18)33-9-11-34(12-10-33)25(35)36-2/h3,8,13,15-16,18,20H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t18-,20-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay

J Med Chem 62: 9918-9930 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))		BDBM50505750
PNG
(CHEMBL4539647)
Show SMILES CC(=O)N1CCN(CC1)[C@H]1CC[C@@H](CC1)Nc1nc(Nc2cnn(C)c2)nc2ccc(cc12)C#N |r,wU:12.16,wD:9.9,(39.73,-20.55,;38.4,-19.77,;38.42,-18.23,;37.07,-20.53,;37.05,-22.07,;35.71,-22.83,;34.39,-22.05,;34.39,-20.5,;35.73,-19.74,;33.04,-22.8,;31.71,-22.03,;30.36,-22.79,;30.37,-24.33,;31.7,-25.11,;33.03,-24.34,;29.03,-25.1,;29.02,-26.64,;30.36,-27.42,;30.36,-28.96,;31.69,-29.73,;33.02,-28.96,;33.18,-27.43,;34.68,-27.11,;35.45,-28.45,;36.98,-28.44,;34.42,-29.59,;29.02,-29.73,;27.69,-28.96,;26.37,-29.74,;25.03,-28.99,;25.01,-27.44,;26.34,-26.66,;27.68,-27.42,;23.67,-26.7,;22.33,-25.94,)|
Show InChI InChI=1S/C25H31N9O/c1-17(35)33-9-11-34(12-10-33)21-6-4-19(5-7-21)28-24-22-13-18(14-26)3-8-23(22)30-25(31-24)29-20-15-27-32(2)16-20/h3,8,13,15-16,19,21H,4-7,9-12H2,1-2H3,(H2,28,29,30,31)/t19-,21-
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AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) in presence of 5 mM ATP by enzymatic assay

J Med Chem 62: 9918-9930 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01346
BindingDB Entry DOI: 10.7270/Q26W9FBQ
More data for this
Ligand-Target Pair
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