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Compile Data Set for Download or QSAR

Found 398 hits with Last Name = 'akaji' and Initial = 'k'   
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
Beta-secretase 1


(Homo sapiens (Human))		BDBM50452874
PNG
(CHEMBL4217620)
Show SMILES CO[C@H]1CC[C@]2(Cc3ccc(cc3[C@@]22N=C(C)C(N)=N2)-c2cncc(c2)C#CC)CC1 |r,wU:13.15,5.4,wD:2.1,c:20,t:16,(42.8,-16.77,;41.71,-15.68,;40.22,-16.08,;39.13,-14.99,;37.64,-15.39,;37.25,-16.87,;37.1,-18.41,;35.59,-18.75,;34.81,-20.09,;33.28,-20.09,;32.51,-18.75,;33.27,-17.42,;34.81,-17.41,;35.84,-16.25,;34.46,-15.55,;34.7,-14.03,;33.6,-12.94,;36.22,-13.78,;36.92,-12.4,;36.93,-15.15,;30.97,-18.75,;30.21,-17.42,;28.66,-17.43,;27.9,-18.76,;28.67,-20.08,;30.21,-20.08,;27.9,-21.41,;27.12,-22.74,;26.34,-24.06,;38.34,-17.96,;39.82,-17.56,)|
Show InChI InChI=1S/C26H28N4O/c1-4-5-18-12-21(16-28-15-18)19-6-7-20-14-25(10-8-22(31-3)9-11-25)26(23(20)13-19)29-17(2)24(27)30-26/h6-7,12-13,15-16,22H,8-11,14H2,1-3H3,(H2,27,30)/t22-,25+,26-/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human recombinant BACE-1 (1 to 460 residue) using CEVNLDAEFK as substrate preincubated for 10 mins followed by substrate addition...

Citation and Details

Article DOI: 10.1016/j.bmc.2021.116459
BindingDB Entry DOI: 10.7270/Q2057KSB
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(GUINEA PIG)		BDBM50403793
PNG
(CHEMBL2115415)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCO[C@@](CCN2CCC3(CC2)c2ccccc2C[S@@]3=O)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45-/m0/s1
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n/an/a 0.720n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for its ability to displace [3H]-SP from Tachykinin receptor 3 of male guinea pig lung membrane

Bioorg Med Chem Lett 10: 1665-8 (2000)


BindingDB Entry DOI: 10.7270/Q2QZ297D
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217526
PNG
(CHEMBL366972)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(O)(CC2)c2ccncc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H35Cl2N3O6/c1-39-26-16-21(17-27(40-2)28(26)41-3)29(37)36-19-31(42-20-36,23-4-5-24(32)25(33)18-23)10-15-35-13-8-30(38,9-14-35)22-6-11-34-12-7-22/h4-7,11-12,16-18,38H,8-10,13-15,19-20H2,1-3H3/t31-/m0/s1
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n/an/a 1.90n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(GUINEA PIG)		BDBM50090485
PNG
(CHEMBL295615 | spiro[(2-hydroxy)indane-1,40-piperi...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCO[C@@](CCN2CCC3(CC2)[C@@H](O)Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H40Cl2N2O6/c1-42-29-18-24(19-30(43-2)32(29)44-3)33(41)39-16-17-45-35(22-39,25-8-9-27(36)28(37)21-25)12-15-38-13-10-34(11-14-38)26-7-5-4-6-23(26)20-31(34)40/h4-9,18-19,21,31,40H,10-17,20,22H2,1-3H3/t31-,35-/m0/s1
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n/an/a 2.70n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for its ability to displace [3H]-SP from Tachykinin receptor 3 of male guinea pig lung membrane

Bioorg Med Chem Lett 10: 1665-8 (2000)


BindingDB Entry DOI: 10.7270/Q2QZ297D
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217519
PNG
(CHEMBL354709)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)NC(=O)Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H37Cl2N3O6/c1-42-28-16-23(17-29(43-2)31(28)44-3)32(41)39-20-34(45-21-39,24-8-9-26(35)27(36)19-24)12-15-38-13-10-33(11-14-38)25-7-5-4-6-22(25)18-30(40)37-33/h4-9,16-17,19H,10-15,18,20-21H2,1-3H3,(H,37,40)/t34-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 1


(Homo sapiens (Human))		BDBM50057477
PNG
(4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-a...)
Show SMILES CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Steroid 5-alpha-reductase type 1 in COS-1 cells was determined

Bioorg Med Chem Lett 8: 561-6 (1999)


BindingDB Entry DOI: 10.7270/Q2571B5B
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50403793
PNG
(CHEMBL2115415)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCO[C@@](CCN2CCC3(CC2)c2ccccc2C[S@@]3=O)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45-/m0/s1
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n/an/a 3.10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for its ability to displace [3H]-SP from Tachykinin receptor 2 of male guinea pig lung membrane

Bioorg Med Chem Lett 10: 1665-8 (2000)


BindingDB Entry DOI: 10.7270/Q2QZ297D
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217520
PNG
(CHEMBL354645)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)NC(=O)Cc2ccccc32)(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C34H38ClN3O6/c1-41-28-18-24(19-29(42-2)31(28)43-3)32(40)38-21-34(44-22-38,25-8-10-26(35)11-9-25)14-17-37-15-12-33(13-16-37)27-7-5-4-6-23(27)20-30(39)36-33/h4-11,18-19H,12-17,20-22H2,1-3H3,(H,36,39)/t34-/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 [89-488]


(Homo sapiens (Human))		BDBM120757
PNG
(US8703761, 1-29)
Show SMILES CC(C)(NC(=O)c1ccccn1)C(=O)Nc1nc(c(Cc2ccccc2)s1)-c1ccccc1
Show InChI InChI=1S/C26H24N4O2S/c1-26(2,30-23(31)20-15-9-10-16-27-20)24(32)29-25-28-22(19-13-7-4-8-14-19)21(33-25)17-18-11-5-3-6-12-18/h3-16H,17H2,1-2H3,(H,30,31)(H,28,29,32)
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n/an/a 3.5n/an/an/an/a7.54



Novartis AG

US Patent


Assay Description
The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were ch...

US Patent US8703761 (2014)


BindingDB Entry DOI: 10.7270/Q2057DM1
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217517
PNG
(CHEMBL353158)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(=O)N(C)C)c2ccccc2)(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C35H42ClN3O6/c1-37(2)33(41)34(26-9-7-6-8-10-26)15-18-38(19-16-34)20-17-35(27-11-13-28(36)14-12-27)23-39(24-45-35)32(40)25-21-29(42-3)31(44-5)30(22-25)43-4/h6-14,21-22H,15-20,23-24H2,1-5H3/t35-/m0/s1
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n/an/a 4.70n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469320
PNG
(CHEMBL4293567)
Show SMILES OCc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C11H9ClF2N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469320
PNG
(CHEMBL4293567)
Show SMILES OCc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C11H9ClF2N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469324
PNG
(CHEMBL4286345)
Show SMILES Nc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C10H8ClF2N5OS/c11-7-1-5(4(14)3-15-7)16-10(19)17-8-2-6(9(12)13)18-20-8/h1-3,9H,14H2,(H2,15,16,17,19)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469330
PNG
(CHEMBL4295096)
Show SMILES OCc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469324
PNG
(CHEMBL4286345)
Show SMILES Nc1cnc(Cl)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C10H8ClF2N5OS/c11-7-1-5(4(14)3-15-7)16-10(19)17-8-2-6(9(12)13)18-20-8/h1-3,9H,14H2,(H2,15,16,17,19)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469331
PNG
(CHEMBL4282980)
Show SMILES Nc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C10H8F3N5OS/c11-7-1-5(4(14)3-15-7)16-10(19)17-8-2-6(9(12)13)18-20-8/h1-3,9H,14H2,(H2,15,16,17,19)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217511
PNG
(CHEMBL172342)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)N(CNC3=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H38Cl2N4O6/c1-43-28-17-23(18-29(44-2)30(28)45-3)31(41)39-20-34(46-22-39,24-9-10-26(35)27(36)19-24)13-16-38-14-11-33(12-15-38)32(42)37-21-40(33)25-7-5-4-6-8-25/h4-10,17-19H,11-16,20-22H2,1-3H3,(H,37,42)/t34-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469330
PNG
(CHEMBL4295096)
Show SMILES OCc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C11H9F3N4O2S/c12-8-1-6(5(4-19)3-15-8)16-11(20)17-9-2-7(10(13)14)18-21-9/h1-3,10,19H,4H2,(H2,15,16,17,20)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469329
PNG
(CHEMBL4278436)
Show SMILES FC(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
Show InChI InChI=1S/C10H7ClF2N4OS/c11-7-3-5(1-2-14-7)15-10(18)16-8-4-6(9(12)13)17-19-8/h1-4,9H,(H2,14,15,16,18)
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n/an/a 5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469331
PNG
(CHEMBL4282980)
Show SMILES Nc1cnc(F)cc1NC(=O)Nc1cc(ns1)C(F)F
Show InChI InChI=1S/C10H8F3N5OS/c11-7-1-5(4(14)3-15-7)16-10(19)17-8-2-6(9(12)13)18-20-8/h1-3,9H,14H2,(H2,15,16,17,19)
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n/an/a<5n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217506
PNG
(CHEMBL170936)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(=O)N(C)C)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H41Cl2N3O6/c1-38(2)33(42)34(25-9-7-6-8-10-25)13-16-39(17-14-34)18-15-35(26-11-12-27(36)28(37)21-26)22-40(23-46-35)32(41)24-19-29(43-3)31(45-5)30(20-24)44-4/h6-12,19-21H,13-18,22-23H2,1-5H3/t35-/m0/s1
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n/an/a 5.5n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217509
PNG
(CHEMBL354731)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(C[S+]([O-])c4ccccc34)CC2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H36Cl2N2O6S/c1-40-27-16-22(17-28(41-2)30(27)42-3)31(38)37-19-33(43-21-37,23-8-9-25(34)26(35)18-23)12-15-36-13-10-32(11-14-36)20-44(39)29-7-5-4-6-24(29)32/h4-9,16-18H,10-15,19-21H2,1-3H3/t33-,44?/m0/s1
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n/an/a 5.90n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469329
PNG
(CHEMBL4278436)
Show SMILES FC(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
Show InChI InChI=1S/C10H7ClF2N4OS/c11-7-3-5(1-2-14-7)15-10(18)16-8-4-6(9(12)13)17-19-8/h1-4,9H,(H2,14,15,16,18)
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Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217508
PNG
(CHEMBL367509)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H37Cl2N3O6/c1-41-27-17-22(18-28(42-2)29(27)43-3)30(39)38-20-33(44-21-38,24-9-10-25(34)26(35)19-24)13-16-37-14-11-32(12-15-37,31(36)40)23-7-5-4-6-8-23/h4-10,17-19H,11-16,20-21H2,1-3H3,(H2,36,40)/t33-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217504
PNG
(CHEMBL353284)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)NC(=O)Cc2ccccc32)(C1)c1ccc(F)cc1
Show InChI InChI=1S/C34H38FN3O6/c1-41-28-18-24(19-29(42-2)31(28)43-3)32(40)38-21-34(44-22-38,25-8-10-26(35)11-9-25)14-17-37-15-12-33(13-16-37)27-7-5-4-6-23(27)20-30(39)36-33/h4-11,18-19H,12-17,20-22H2,1-3H3,(H,36,39)/t34-/m0/s1
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n/an/a 6.20n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217505
PNG
(CHEMBL414377)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H36Cl2N2O6S/c1-40-28-16-23(17-29(41-2)30(28)42-3)31(38)37-20-32(43-21-37,24-8-9-26(34)27(35)18-24)10-13-36-14-11-33(12-15-36)25-7-5-4-6-22(25)19-44(33)39/h4-9,16-18H,10-15,19-21H2,1-3H3/t32-,44?/m0/s1
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n/an/a 6.70n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217513
PNG
(CHEMBL171658)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)NC(=O)Cc2ccccc32)(C1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C34H37F2N3O6/c1-42-28-16-23(17-29(43-2)31(28)44-3)32(41)39-20-34(45-21-39,24-8-9-26(35)27(36)19-24)12-15-38-13-10-33(11-14-38)25-7-5-4-6-22(25)18-30(40)37-33/h4-9,16-17,19H,10-15,18,20-21H2,1-3H3,(H,37,40)/t34-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50090485
PNG
(CHEMBL295615 | spiro[(2-hydroxy)indane-1,40-piperi...)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCO[C@@](CCN2CCC3(CC2)[C@@H](O)Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C35H40Cl2N2O6/c1-42-29-18-24(19-30(43-2)32(29)44-3)33(41)39-16-17-45-35(22-39,25-8-9-27(36)28(37)21-25)12-15-38-13-10-34(11-14-38)26-7-5-4-6-23(26)20-31(34)40/h4-9,18-19,21,31,40H,10-17,20,22H2,1-3H3/t31-,35-/m0/s1
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n/an/a 6.80n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for its ability to displace [3H]-SP from Tachykinin receptor 2 of male guinea pig lung membrane

Bioorg Med Chem Lett 10: 1665-8 (2000)


BindingDB Entry DOI: 10.7270/Q2QZ297D
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217528
PNG
(CHEMBL353596)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C33H37ClN2O6S/c1-39-28-18-24(19-29(40-2)30(28)41-3)31(37)36-21-32(42-22-36,25-8-10-26(34)11-9-25)12-15-35-16-13-33(14-17-35)27-7-5-4-6-23(27)20-43(33)38/h4-11,18-19H,12-17,20-22H2,1-3H3/t32-,43?/m0/s1
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n/an/a 6.90n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50143817
PNG
(CHEMBL3758618)
Show SMILES CC(C)C[C@H](OC(=O)C(C)(C)C)C(=O)NC1(CCCC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)OC(C)(C)C |r|
Show InChI InChI=1S/C31H48N2O6/c1-21(2)20-24(38-28(37)29(3,4)5)25(34)33-31(18-12-13-19-31)27(36)32-23(26(35)39-30(6,7)8)17-16-22-14-10-9-11-15-22/h9-11,14-15,21,23-24H,12-13,16-20H2,1-8H3,(H,32,36)(H,33,34)/t23-,24-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS...

Bioorg Med Chem Lett 26: 1245-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.025
BindingDB Entry DOI: 10.7270/Q2N29ZSH
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217509
PNG
(CHEMBL354731)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(C[S+]([O-])c4ccccc34)CC2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H36Cl2N2O6S/c1-40-27-16-22(17-28(41-2)30(27)42-3)31(38)37-19-33(43-21-37,23-8-9-25(34)26(35)18-23)12-15-36-13-10-32(11-14-36)20-44(39)29-7-5-4-6-24(29)32/h4-9,16-18H,10-15,19-21H2,1-3H3/t33-,44?/m0/s1
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n/an/a 7.30n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217505
PNG
(CHEMBL414377)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H36Cl2N2O6S/c1-40-28-16-23(17-29(41-2)30(28)42-3)31(38)37-20-32(43-21-37,24-8-9-26(34)27(35)18-24)10-13-36-14-11-33(12-15-36)25-7-5-4-6-22(25)19-44(33)39/h4-9,16-18H,10-15,19-21H2,1-3H3/t32-,44?/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217522
PNG
(CHEMBL353394)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(=O)N2CCCC2)c2ccccc2)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C37H43Cl2N3O6/c1-45-31-21-26(22-32(46-2)33(31)47-3)34(43)42-24-37(48-25-42,28-11-12-29(38)30(39)23-28)15-20-40-18-13-36(14-19-40,27-9-5-4-6-10-27)35(44)41-16-7-8-17-41/h4-6,9-12,21-23H,7-8,13-20,24-25H2,1-3H3/t37-/m0/s1
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Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 [89-488]


(Homo sapiens (Human))		BDBM120755
PNG
(US8703761, 1-8)
Show SMILES COc1ccccc1C(=O)NC(C)(C)C(=O)Nc1nc(c(Cc2ccccc2)s1)-c1ccccc1
Show InChI InChI=1S/C28H27N3O3S/c1-28(2,31-25(32)21-16-10-11-17-22(21)34-3)26(33)30-27-29-24(20-14-8-5-9-15-20)23(35-27)18-19-12-6-4-7-13-19/h4-17H,18H2,1-3H3,(H,31,32)(H,29,30,33)
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n/an/a 8.5n/an/an/an/a7.54



Novartis AG

US Patent


Assay Description
The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were ch...

US Patent US8703761 (2014)


BindingDB Entry DOI: 10.7270/Q2057DM1
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217507
PNG
(CHEMBL171704)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)C(=O)N(C)c2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H37Cl2N3O6/c1-37-27-8-6-5-7-24(27)33(32(37)41)11-14-38(15-12-33)16-13-34(23-9-10-25(35)26(36)19-23)20-39(21-45-34)31(40)22-17-28(42-2)30(44-4)29(18-22)43-3/h5-10,17-19H,11-16,20-21H2,1-4H3/t34-/m0/s1
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n/an/a 9.20n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217527
PNG
(CHEMBL172227)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(=O)N(C)C)c2ccccc2)(C1)c1ccc(F)cc1
Show InChI InChI=1S/C35H42FN3O6/c1-37(2)33(41)34(26-9-7-6-8-10-26)15-18-38(19-16-34)20-17-35(27-11-13-28(36)14-12-27)23-39(24-45-35)32(40)25-21-29(42-3)31(44-5)30(22-25)43-4/h6-14,21-22H,15-20,23-24H2,1-5H3/t35-/m0/s1
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n/an/a 9.30n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50239481
PNG
(CHEMBL4061308)
Show SMILES COc1ccc(cc1)-c1nnc(o1)-c1ccc2nc([nH]c2c1)-c1c(C)cc(CCC(O)=O)cc1C
Show InChI InChI=1S/C27H24N4O4/c1-15-12-17(4-11-23(32)33)13-16(2)24(15)25-28-21-10-7-19(14-22(21)29-25)27-31-30-26(35-27)18-5-8-20(34-3)9-6-18/h5-10,12-14H,4,11H2,1-3H3,(H,28,29)(H,32,33)
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole...

J Med Chem 60: 4657-4664 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217530
PNG
(CHEMBL170084)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(N)=O)c2ccccc2)(C1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C33H37F2N3O6/c1-41-27-17-22(18-28(42-2)29(27)43-3)30(39)38-20-33(44-21-38,24-9-10-25(34)26(35)19-24)13-16-37-14-11-32(12-15-37,31(36)40)23-7-5-4-6-8-23/h4-10,17-19H,11-16,20-21H2,1-3H3,(H2,36,40)/t33-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Transcription activator BRG1


(Homo sapiens (Human))		BDBM50469325
PNG
(CHEMBL4294655)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
Show InChI InChI=1S/C10H6ClF3N4OS/c11-7-3-5(1-2-15-7)16-9(19)17-8-4-6(18-20-8)10(12,13)14/h1-4H,(H2,15,16,17,19)
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins ...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Probable global transcription activator SNF2L2


(Homo sapiens (Human))		BDBM50469325
PNG
(CHEMBL4294655)
Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccnc(Cl)c2)sn1
Show InChI InChI=1S/C10H6ClF3N4OS/c11-7-3-5(1-2-15-7)16-9(19)17-8-4-6(18-20-8)10(12,13)14/h1-4H,(H2,15,16,17,19)
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n/an/a 10n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant His10-tagged ZZ-HCV3C-BRM ATPase-SnAC (636 to 1331 residues) (unknown origin) expressed in insect sf9 cells preincubated fo...

J Med Chem 61: 10155-10172 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01318
BindingDB Entry DOI: 10.7270/Q2TH8QDB
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1 [89-488]


(Homo sapiens (Human))		BDBM120756
PNG
(US8703761, 1-28)
Show SMILES CC(C)(NC(=O)c1ccc2occc2c1)C(=O)Nc1nc(c(Cc2ccccc2)s1)-c1ccccc1
Show InChI InChI=1S/C29H25N3O3S/c1-29(2,32-26(33)22-13-14-23-21(18-22)15-16-35-23)27(34)31-28-30-25(20-11-7-4-8-12-20)24(36-28)17-19-9-5-3-6-10-19/h3-16,18H,17H2,1-2H3,(H,32,33)(H,30,31,34)
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n/an/a 11n/an/an/an/a7.54



Novartis AG

US Patent


Assay Description
The enzyme preparation used in this assay is a membrane preparation from Sf9 cells overexpressing human (His)6DGAT1. During all steps samples were ch...

US Patent US8703761 (2014)


BindingDB Entry DOI: 10.7270/Q2057DM1
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50143818
PNG
(CHEMBL3759363)
Show SMILES CC(C)C[C@H](OC(=O)C(C)(C)C)C(=O)NC1(CCCC1)C(=O)N[C@@H](CCc1ccccc1)c1nc(no1)C1CC1 |r|
Show InChI InChI=1S/C31H44N4O5/c1-20(2)19-24(39-29(38)30(3,4)5)26(36)34-31(17-9-10-18-31)28(37)32-23(16-13-21-11-7-6-8-12-21)27-33-25(35-40-27)22-14-15-22/h6-8,11-12,20,22-24H,9-10,13-19H2,1-5H3,(H,32,37)(H,34,36)/t23-,24-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 6His-tagged DAGT1 expressed in fall armyworm Sf9 cells using diolein and oleoyl-CoA incubated for 30 mins by LC/MS/MS...

Bioorg Med Chem Lett 26: 1245-8 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.025
BindingDB Entry DOI: 10.7270/Q2N29ZSH
More data for this
Ligand-Target Pair
3-oxo-5-alpha-steroid 4-dehydrogenase 2


(Homo sapiens (Human))		BDBM50057477
PNG
(4-(3-{3-[(4-Isobutyl-benzyl)-(4-isobutyl-phenyl)-a...)
Show SMILES CC(C)Cc1ccc(cc1)C(Nc1cccc(c1)C(=O)c1cn(CCCC(O)=O)c2ccccc12)c1ccc(CC(C)C)cc1
Show InChI InChI=1S/C40H44N2O3/c1-27(2)23-29-14-18-31(19-15-29)39(32-20-16-30(17-21-32)24-28(3)4)41-34-10-7-9-33(25-34)40(45)36-26-42(22-8-13-38(43)44)37-12-6-5-11-35(36)37/h5-7,9-12,14-21,25-28,39,41H,8,13,22-24H2,1-4H3,(H,43,44)
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n/an/a 11n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against human Steroid 5-alpha-reductase type 2 in COS-1 cells was determined

Bioorg Med Chem Lett 8: 561-6 (1999)


BindingDB Entry DOI: 10.7270/Q2571B5B
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(GUINEA PIG)		BDBM50403790
PNG
(CHEMBL2114963)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CCO[C@@](CCN2CCC3(CC2)c2ccccc2C[S@]3=O)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H38Cl2N2O6S/c1-41-29-18-24(19-30(42-2)31(29)43-3)32(39)38-16-17-44-33(22-38,25-8-9-27(35)28(36)20-25)10-13-37-14-11-34(12-15-37)26-7-5-4-6-23(26)21-45(34)40/h4-9,18-20H,10-17,21-22H2,1-3H3/t33-,45+/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
The compound was evaluated in vitro for its ability to displace [3H]-SP from Tachykinin receptor 3 of male guinea pig lung membrane

Bioorg Med Chem Lett 10: 1665-8 (2000)


BindingDB Entry DOI: 10.7270/Q2QZ297D
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217528
PNG
(CHEMBL353596)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(Cl)cc1
Show InChI InChI=1S/C33H37ClN2O6S/c1-39-28-18-24(19-29(40-2)30(28)41-3)31(37)36-21-32(42-22-36,25-8-10-26(34)11-9-25)12-15-35-16-13-33(14-17-35)27-7-5-4-6-23(27)20-43(33)38/h4-11,18-19H,12-17,20-22H2,1-3H3/t32-,43?/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217519
PNG
(CHEMBL354709)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)NC(=O)Cc2ccccc32)(C1)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C34H37Cl2N3O6/c1-42-28-16-23(17-29(43-2)31(28)44-3)32(41)39-20-34(45-21-39,24-8-9-26(35)27(36)19-24)12-15-38-13-10-33(11-14-38)25-7-5-4-6-22(25)18-30(40)37-33/h4-9,16-17,19H,10-15,18,20-21H2,1-3H3,(H,37,40)/t34-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-K receptor


(GUINEA PIG)		BDBM50217514
PNG
(CHEMBL369246)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC(CC2)(C(=O)N(C)C)c2ccccc2)(C1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C35H41F2N3O6/c1-38(2)33(42)34(25-9-7-6-8-10-25)13-16-39(17-14-34)18-15-35(26-11-12-27(36)28(37)21-26)22-40(23-46-35)32(41)24-19-29(43-3)31(45-5)30(20-24)44-4/h6-12,19-21H,13-18,22-23H2,1-5H3/t35-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 2 (NK2) receptor from guinea pig ileum

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Diacylglycerol O-acyltransferase 1


(Homo sapiens (Human))		BDBM50239482
PNG
(CHEMBL1683001)
Show SMILES Cc1cc(CCC(O)=O)cc(C)c1-c1nc2ccc(cc2[nH]1)C(=O)Nc1ccc2ccccc2n1
Show InChI InChI=1S/C28H24N4O3/c1-16-13-18(7-12-25(33)34)14-17(2)26(16)27-30-22-10-8-20(15-23(22)31-27)28(35)32-24-11-9-19-5-3-4-6-21(19)29-24/h3-6,8-11,13-15H,7,12H2,1-2H3,(H,30,31)(H,33,34)(H,29,32,35)
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n/an/a 14n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His6-tagged DGAT1 expressed in Sf9 insect cell membranes assessed as inhibition of triglyceride formation using diole...

J Med Chem 60: 4657-4664 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00173
BindingDB Entry DOI: 10.7270/Q2B27XF2
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217510
PNG
(CHEMBL355387)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(F)cc1
Show InChI InChI=1S/C33H37FN2O6S/c1-39-28-18-24(19-29(40-2)30(28)41-3)31(37)36-21-32(42-22-36,25-8-10-26(34)11-9-25)12-15-35-16-13-33(14-17-35)27-7-5-4-6-23(27)20-43(33)38/h4-11,18-19H,12-17,20-22H2,1-3H3/t32-,43?/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
Substance-P receptor


(GUINEA PIG)		BDBM50217512
PNG
(CHEMBL169132)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N1CO[C@@](CCN2CCC3(CC2)[S+]([O-])Cc2ccccc32)(C1)c1ccc(F)c(F)c1
Show InChI InChI=1S/C33H36F2N2O6S/c1-40-28-16-23(17-29(41-2)30(28)42-3)31(38)37-20-32(43-21-37,24-8-9-26(34)27(35)18-24)10-13-36-14-11-33(12-15-36)25-7-5-4-6-22(25)19-44(33)39/h4-9,16-18H,10-15,19-21H2,1-3H3/t32-,44?/m0/s1
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n/an/a 16n/an/an/an/an/an/a



Sankyo Co., Ltd.

Curated by ChEMBL


Assay Description
Inhibitory activity against Neurokinin 1 (NK1) receptor from guinea pig lung

Bioorg Med Chem Lett 9: 875-80 (1999)


BindingDB Entry DOI: 10.7270/Q2PN97TF
More data for this
Ligand-Target Pair
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