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Compile Data Set for Download or QSAR

Found 5885 hits with Last Name = 'ali' and Initial = 's'   
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
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50133817
PNG
(4-(3-Chloro-pyridin-2-yl)-piperazine-1-carboxylic ...)
Show SMILES CC(C)(C)c1ccc(NC(=O)N2CCN(CC2)c2ncccc2Cl)cc1
Show InChI InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
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0.000950n/an/an/an/an/an/an/an/a



Pudue Pharma Discovery Research

Curated by PDSP Ki Database




J Pharmacol Exp Ther 306: 377-86 (2003)


Article DOI: 10.1124/jpet.102.045674
BindingDB Entry DOI: 10.7270/Q2TX3CX5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186527
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,18?,19?/m1/s1
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0.0200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50370598
PNG
(CHEMBL1651379)
Show SMILES CCCCCCCC[C@@H](O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)/t12-/s2
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0.0530n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


J Med Chem 48: 5162-74 (2005)


Article DOI: 10.1021/jm050136d
BindingDB Entry DOI: 10.7270/Q2542PCH
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)
BDBM50215536
PNG
((R)-Alpha-Methylhistamine | CHEBI:73337 | CHEMBL26...)
Show SMILES C[C@@H](N)Cc1c[nH]cn1
Show InChI InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/s2
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0.0851n/an/an/an/an/an/an/an/a



The James Black Foundation

Curated by ChEMBL


Assay Description
Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates


Bioorg Med Chem Lett 9: 1825-30 (1999)


Article DOI: 10.1016/s0960-894x(99)00272-3
BindingDB Entry DOI: 10.7270/Q24T6MKG
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186522
PNG
(CHEMBL379072 | trans-N-{3-[(R)-1-(3,5-bis-trifluor...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21+/m1/s1
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0.100n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50411339
PNG
(CHEMBL227276)
Show SMILES O=C(CN1N=C(C2CCCCC2)c2ccccc2N(CC(=O)C2CCCC2)C1=O)Nc1cccc(c1)-c1nc(=O)o[nH]1
Show InChI InChI=1S/C31H34N6O5/c38-26(20-9-4-5-10-20)18-36-25-16-7-6-15-24(25)28(21-11-2-1-3-12-21)34-37(31(36)41)19-27(39)32-23-14-8-13-22(17-23)29-33-30(40)42-35-29/h6-8,13-17,20-21H,1-5,9-12,18-19H2,(H,32,39)(H,33,35,40)
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0.110n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM50074629
PNG
(4-[(1R,2R)-2-(5,5-Dimethyl-hex-1-ynyl)-cyclopropyl...)
Show SMILES CC(C)(C)CCC#C[C@@H]1C[C@H]1c1cnc[nH]1
Show InChI InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
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0.120n/an/an/an/an/an/an/an/a



Gliatech Inc.

Curated by ChEMBL


Assay Description
Binding affinity at histamine H3 receptor in rat cortical membranes by [3H]-Nalpha-methylhistamine displacement.


J Med Chem 42: 903-9 (1999)


Article DOI: 10.1021/jm980310g
BindingDB Entry DOI: 10.7270/Q2ST7P1D
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171394
PNG
(2-Decyl-2H-pyrazolo[3,4-d]pyrimidin-4-ylamine | CH...)
Show SMILES CCCCCCCCCCn1cc2c(N)ncnc2n1
Show InChI InChI=1S/C15H25N5/c1-2-3-4-5-6-7-8-9-10-20-11-13-14(16)17-12-18-15(13)19-20/h11-12H,2-10H2,1H3,(H2,16,17,18,19)
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0.130n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


J Med Chem 48: 5162-74 (2005)


Article DOI: 10.1021/jm050136d
BindingDB Entry DOI: 10.7270/Q2542PCH
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50056102
PNG
((R)-1-(1-(3,3-dimethyl-2-oxobutyl)-2-oxo-5-(pyridi...)
Show SMILES CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1
Show InChI InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)
BDBM50121205
PNG
(CHEBI:18295 | HISTAMINE | Histamine)
Show SMILES NCCc1c[nH]cn1
Show InChI InChI=1S/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)
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0.145n/an/an/an/an/an/an/an/a



The James Black Foundation

Curated by ChEMBL


Assay Description
Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates


Bioorg Med Chem Lett 9: 1825-30 (1999)


Article DOI: 10.1016/s0960-894x(99)00272-3
BindingDB Entry DOI: 10.7270/Q24T6MKG
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50253857
PNG
(CHEMBL460998 | N-butyl-2-(5-chloro-2-(4-chlorophen...)
Show SMILES CCCCN(C)C(=O)C(=O)c1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H20Cl2N2O2/c1-3-4-11-25(2)21(27)20(26)18-16-12-15(23)9-10-17(16)24-19(18)13-5-7-14(22)8-6-13/h5-10,12,24H,3-4,11H2,1-2H3
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0.150n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane


J Med Chem 51: 5798-806 (2008)


Article DOI: 10.1021/jm8003224
BindingDB Entry DOI: 10.7270/Q2GF0VD5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328970
PNG
(CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/s2
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0.150n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Histamine H3 receptor


(GUINEA PIG)
BDBM50215536
PNG
((R)-Alpha-Methylhistamine | CHEBI:73337 | CHEMBL26...)
Show SMILES C[C@@H](N)Cc1c[nH]cn1
Show InChI InChI=1/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/s2
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0.151n/an/an/an/an/an/an/an/a



The James Black Foundation

Curated by ChEMBL


Assay Description
Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig ileum LMMP homogenates


Bioorg Med Chem Lett 9: 1825-30 (1999)


Article DOI: 10.1016/s0960-894x(99)00272-3
BindingDB Entry DOI: 10.7270/Q24T6MKG
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Rattus norvegicus (rat))
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.180n/an/an/an/an/an/an/an/a



Gliatech Inc.

Curated by ChEMBL


Assay Description
Inhibition of [3H]- N-alpha-methylhistamine from histamine H3 receptor


Bioorg Med Chem Lett 8: 1133-8 (1999)


Article DOI: 10.1016/s0960-894x(98)00181-4
BindingDB Entry DOI: 10.7270/Q2GF0SPX
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50253893
PNG
(2-(5-chloro-2-(4-chlorophenyl)-1H-indol-3-yl)-N-me...)
Show SMILES CCCCCN(C)C(=O)C(=O)c1c([nH]c2ccc(Cl)cc12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H22Cl2N2O2/c1-3-4-5-12-26(2)22(28)21(27)19-17-13-16(24)10-11-18(17)25-20(19)14-6-8-15(23)9-7-14/h6-11,13,25H,3-5,12H2,1-2H3
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane


J Med Chem 51: 5798-806 (2008)


Article DOI: 10.1021/jm8003224
BindingDB Entry DOI: 10.7270/Q2GF0VD5
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50318267
PNG
(4-methoxy-N-(2-methyl-6-phenyl-2H-pyrazolo[3,4-d]p...)
Show SMILES COc1ccc(cc1)C(=O)Nc1nc(nc2nn(C)cc12)-c1ccccc1
Show InChI InChI=1S/C20H17N5O2/c1-25-12-16-18(23-20(26)14-8-10-15(27-2)11-9-14)21-17(22-19(16)24-25)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,21,22,23,24,26)
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0.180n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 53: 3954-63 (2010)


Article DOI: 10.1021/jm901785w
BindingDB Entry DOI: 10.7270/Q2N017HH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328981
PNG
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/s2
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0.190n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50411341
PNG
(CHEMBL226583)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)-c2nc(=O)o[nH]2)C1=O)C1CCCCC1
Show InChI InChI=1S/C30H34N6O5/c1-30(2,3)24(37)17-35-23-15-8-7-14-22(23)26(19-10-5-4-6-11-19)33-36(29(35)40)18-25(38)31-21-13-9-12-20(16-21)27-32-28(39)41-34-27/h7-9,12-16,19H,4-6,10-11,17-18H2,1-3H3,(H,31,38)(H,32,34,39)
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0.200n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Substance-K receptor


(Homo sapiens (Human))
BDBM50116745
PNG
(CHEMBL78284 | N-{(R)-5-[4-(3-Carbamoylmethyl-2-oxo...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCN(CC(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C31H38Cl4N6O4/c1-38(30(43)21-14-22(32)17-23(33)15-21)18-28(37-45-2)25(20-4-5-26(34)27(35)16-20)8-13-39-11-6-24(7-12-39)41-10-3-9-40(31(41)44)19-29(36)42/h4-5,14-17,24-25H,3,6-13,18-19H2,1-2H3,(H2,36,42)/b37-28+/t25-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand


Bioorg Med Chem Lett 12: 2355-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00462-6
BindingDB Entry DOI: 10.7270/Q26T0KXW
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243425
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20+,23-/s2
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243428
PNG
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21-,24-/s2
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243427
PNG
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21+,24-/s2
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0.200n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Delta-type opioid receptor


(Homo sapiens (Human))
BDBM21864
PNG
((21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazahep...)
Show SMILES Oc1ccc2C[C@H]3N(CC4CC4)CCC45C(Oc1c24)c1[nH]c2ccccc2c1CC35O
Show InChI InChI=1S/C26H26N2O3/c29-19-8-7-15-11-20-26(30)12-17-16-3-1-2-4-18(16)27-22(17)24-25(26,21(15)23(19)31-24)9-10-28(20)13-14-5-6-14/h1-4,7-8,14,20,24,27,29-30H,5-6,9-13H2/t20-,24?,25?,26?/m1/s1
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0.200n/an/an/an/an/an/an/an/a



University of Bath

Curated by ChEMBL


Assay Description
Displacement of [3H]Cl-DPDPE from human recombinant delta opioid receptor expressed in CHO cells


J Med Chem 47: 6645-8 (2004)


Article DOI: 10.1021/jm040817t
BindingDB Entry DOI: 10.7270/Q2C53MNV
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM198126
PNG
((2S,3S,4R,5R)-5-[2-chloro-6-[(3-iodophenyl)methyla...)
Show SMILES CNC(=O)C1OC(C(O)C1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)
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0.220 -55.1n/an/an/an/an/a7.425



UniversitÓ di Napoli Federico II



Assay Description
Aliquots of cell membranes (90 ug) were incubated at 25 °C for 180 min in 500 uL of binding buffer (50 mM Tris-HCl, 5 mM MgCl2, 1 mM EDTA, 2 un...


Chem Biol Drug Des 88: 724-729 (2016)


Article DOI: 10.1111/cbdd.12801
BindingDB Entry DOI: 10.7270/Q25M64JG
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universita di Napoli



Assay Description
The membranes prepared from CHO cells transfected with human adenosine A3 receptors were used in binding assays. Nonspecific binding was determined i...


J Med Chem 51: 1764-70 (2008)


Article DOI: 10.1021/jm701159t
BindingDB Entry DOI: 10.7270/Q2MP51JK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328980
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15+,21-/s2
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0.220n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]AB-MECA from human adenosine A3 receptor expressed in CHO cells


J Med Chem 50: 5676-84 (2007)


Article DOI: 10.1021/jm0708376
BindingDB Entry DOI: 10.7270/Q2SJ1MFX
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM21221
PNG
((2S,3S,4R,5R)-5-(2-chloro-6-{[(3-iodophenyl)methyl...)
Show SMILES CNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc12
Show InChI InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [125I]AB-MECA from human A3 adenosine receptor expressed in CHO cell membrane


J Med Chem 55: 1490-9 (2012)


Article DOI: 10.1021/jm201177b
BindingDB Entry DOI: 10.7270/Q2CR5VCS
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50253483
PNG
(CHEMBL492686 | N,N-dihexyl-2-(2-(4-nitrophenyl)-1H...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C28H35N3O4/c1-3-5-7-11-19-30(20-12-8-6-4-2)28(33)27(32)25-23-13-9-10-14-24(23)29-26(25)21-15-17-22(18-16-21)31(34)35/h9-10,13-18,29H,3-8,11-12,19-20H2,1-2H3
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0.230n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane


J Med Chem 51: 5798-806 (2008)


Article DOI: 10.1021/jm8003224
BindingDB Entry DOI: 10.7270/Q2GF0VD5
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328973
PNG
(CHEMBL1270175 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(=O)C1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-22(14-33-24)34-23(35)17-7-8-17/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,22+,24-/s2
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0.230n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50011484
PNG
(CHEMBL3261894)
Show SMILES CCN(Cc1ccccc1)C(=O)c1nc(-c2ccccc2Cl)c2ccccc2n1
Show InChI InChI=1S/C24H20ClN3O/c1-2-28(16-17-10-4-3-5-11-17)24(29)23-26-21-15-9-7-13-19(21)22(27-23)18-12-6-8-14-20(18)25/h3-15H,2,16H2,1H3
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0.235n/an/an/an/an/an/an/an/a



Universit£ di Salerno

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from TSPO in rat kidney mitochondrial membranes


J Med Chem 57: 2413-28 (2014)


Article DOI: 10.1021/jm401721h
BindingDB Entry DOI: 10.7270/Q2416ZKP
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50002875
PNG
(CHEMBL388144)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2cccc(c2)-c2ccc(o2)C(O)=O)C1=O)C1CCCCC1
Show InChI InChI=1S/C33H36N4O6/c1-33(2,3)28(38)19-36-25-15-8-7-14-24(25)30(21-10-5-4-6-11-21)35-37(32(36)42)20-29(39)34-23-13-9-12-22(18-23)26-16-17-27(43-26)31(40)41/h7-9,12-18,21H,4-6,10-11,19-20H2,1-3H3,(H,34,39)(H,40,41)
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0.25n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328982
PNG
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)
Show SMILES CNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16+,22-/s2
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328974
PNG
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,22+,24-/s2
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0.260n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50253344
PNG
(CHEMBL493301 | N,N-dibutyl-2-(2-(4-nitrophenyl)-1H...)
Show SMILES CCCCN(CCCC)C(=O)C(=O)c1c([nH]c2ccccc12)-c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C24H27N3O4/c1-3-5-15-26(16-6-4-2)24(29)23(28)21-19-9-7-8-10-20(19)25-22(21)17-11-13-18(14-12-17)27(30)31/h7-14,25H,3-6,15-16H2,1-2H3
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0.270n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Displacement of [3H]PK11195 from translocator protein in rat kidney mitochondrial membrane


J Med Chem 51: 5798-806 (2008)


Article DOI: 10.1021/jm8003224
BindingDB Entry DOI: 10.7270/Q2GF0VD5
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50411340
PNG
(CHEMBL387948)
Show SMILES OC(=O)Cc1cccc(NC(=O)CN2N=C(C3CCCCC3)c3ccccc3N(CC(=O)C3CCCC3)C2=O)c1
Show InChI InChI=1S/C31H36N4O5/c36-27(22-10-4-5-11-22)19-34-26-16-7-6-15-25(26)30(23-12-2-1-3-13-23)33-35(31(34)40)20-28(37)32-24-14-8-9-21(17-24)18-29(38)39/h6-9,14-17,22-23H,1-5,10-13,18-20H2,(H,32,37)(H,38,39)
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0.280n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328979
PNG
(CHEMBL1270465 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N=C1NCCO1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/s2
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0.280n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Adenosine deaminase


(Bos taurus (bovine))
BDBM50171396
PNG
(1-((R)-4-Amino-pyrazolo[3,4-d]pyrimidin-2-yl)-deca...)
Show SMILES CCCCCCCCC(O)Cn1cc2c(N)ncnc2n1
Show InChI InChI=1/C15H25N5O/c1-2-3-4-5-6-7-8-12(21)9-20-10-13-14(16)17-11-18-15(13)19-20/h10-12,21H,2-9H2,1H3,(H2,16,17,18,19)
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0.280n/an/an/an/an/an/an/an/a



Universit£ di Pisa

Curated by ChEMBL


Assay Description
Inhibitory constant against bovine spleen Adenosine deaminase


J Med Chem 48: 5162-74 (2005)


Article DOI: 10.1021/jm050136d
BindingDB Entry DOI: 10.7270/Q2542PCH
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328972
PNG
(CHEMBL1270174 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)
Show SMILES CCC(=O)N[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1
Show InChI InChI=1/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/s2
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0.290n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50335260
PNG
(CHEMBL1651226 | N,N-dihexyl-2-(1-methyl-2-phenyl-1...)
Show SMILES CCCCCCN(CCCCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
Show InChI InChI=1S/C29H38N2O2/c1-4-6-8-15-21-31(22-16-9-7-5-2)29(33)28(32)26-24-19-13-14-20-25(24)30(3)27(26)23-17-11-10-12-18-23/h10-14,17-20H,4-9,15-16,21-22H2,1-3H3
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0.299n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50116736
PNG
(CHEMBL74956 | N-{(R)-5-{4-[3-(1-Carbamoyl-1-methyl...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCN(C1=O)C(C)(C)C(N)=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C33H42Cl4N6O4/c1-33(2,31(38)45)43-12-5-11-42(32(43)46)25-8-13-41(14-9-25)15-10-26(21-6-7-27(36)28(37)18-21)29(39-47-4)20-40(3)30(44)22-16-23(34)19-24(35)17-22/h6-7,16-19,25-26H,5,8-15,20H2,1-4H3,(H2,38,45)/b39-29+/t26-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I]-[MePhe]-NKB as radioligand


Bioorg Med Chem Lett 12: 2355-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00462-6
BindingDB Entry DOI: 10.7270/Q26T0KXW
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50411344
PNG
(CHEMBL389711)
Show SMILES CC(C)(C)C(=O)CN1c2ccccc2C(=NN(CC(=O)Nc2ccc3ccn(CC(O)=O)c3c2)C1=O)C1CCCCC1
Show InChI InChI=1S/C32H37N5O5/c1-32(2,3)27(38)18-36-25-12-8-7-11-24(25)30(22-9-5-4-6-10-22)34-37(31(36)42)19-28(39)33-23-14-13-21-15-16-35(20-29(40)41)26(21)17-23/h7-8,11-17,22H,4-6,9-10,18-20H2,1-3H3,(H,33,39)(H,40,41)
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0.300n/an/an/an/an/an/an/an/a



James Black Foundation

Curated by ChEMBL


Assay Description
Displacement of [3H]BH-CCK-8S from human recombinant CCK2 receptor expressed in NIH3T3 cells


J Med Chem 50: 3101-12 (2007)

Checked by Author
Article DOI: 10.1021/jm070139l
BindingDB Entry DOI: 10.7270/Q2QJ7JHN
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186525
PNG
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)
Show SMILES C[C@@H](OCC1(CC(C1)NCc1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,26?/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50186528
PNG
(CHEMBL212112 | cis-1-{3-[(R)-1-(3,5-bis-trifluorom...)
Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21-,23-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 16: 3859-63 (2006)


Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50116722
PNG
(CHEMBL263243 | N-{(R)-5-{4-[3-((R)-1-Carbamoyl-2-h...)
Show SMILES CO\N=C(/CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(CC1)N1CCCN([C@H](CO)C(N)=O)C1=O)c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C32H40Cl4N6O5/c1-39(31(45)21-14-22(33)17-23(34)15-21)18-28(38-47-2)25(20-4-5-26(35)27(36)16-20)8-13-40-11-6-24(7-12-40)41-9-3-10-42(32(41)46)29(19-43)30(37)44/h4-5,14-17,24-25,29,43H,3,6-13,18-19H2,1-2H3,(H2,37,44)/b38-28+/t25-,29-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I]-[MePhe]-NKB as radioligand


Bioorg Med Chem Lett 12: 2355-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00462-6
BindingDB Entry DOI: 10.7270/Q26T0KXW
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243337
PNG
(CHEMBL452270 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES C[C@@H](OC[C@]1(C[C@H](NC(C)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C23H22F6N2O3/c1-13(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)34-12-21(16-6-4-3-5-7-16)11-19(20(33)31-21)30-14(2)32/h3-10,13,19H,11-12H2,1-2H3,(H,30,32)(H,31,33)/t13-,19+,21-/s2
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
Neuromedin-K receptor


(Homo sapiens (Human))
BDBM50116717
PNG
(3,5-Dichloro-N-[(R)-3-(3,4-dichloro-phenyl)-2-[(Z)...)
Show SMILES CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](\C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N\OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
Show InChI InChI=1S/C33H41Cl4N5O4/c1-38-31(43)18-22-5-4-11-42(33(22)45)26-8-12-41(13-9-26)14-10-27(21-6-7-28(36)29(37)17-21)30(39-46-3)20-40(2)32(44)23-15-24(34)19-25(35)16-23/h6-7,15-17,19,22,26-27H,4-5,8-14,18,20H2,1-3H3,(H,38,43)/b39-30+/t22-,27-/m1/s1
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against recombinant human tachykinin receptor 3 in CHO cells using [125I]-[MePhe]-NKB as radioligand


Bioorg Med Chem Lett 12: 2355-8 (2002)


Article DOI: 10.1016/s0960-894x(02)00462-6
BindingDB Entry DOI: 10.7270/Q26T0KXW
More data for this
Ligand-Target Pair
Peripheral-Type Benzodiazepine Receptor


(Rattus norvegicus (rat))
BDBM50335259
PNG
(CHEMBL1651225 | N,N-dibutyl-2-(1-methyl-2-phenyl-1...)
Show SMILES CCCCN(CCCC)C(=O)C(=O)c1c(-c2ccccc2)n(C)c2ccccc12
Show InChI InChI=1S/C25H30N2O2/c1-4-6-17-27(18-7-5-2)25(29)24(28)22-20-15-11-12-16-21(20)26(3)23(22)19-13-9-8-10-14-19/h8-16H,4-7,17-18H2,1-3H3
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0.300n/an/an/an/an/an/an/an/a



National Institute of Mental Health

Curated by ChEMBL


Assay Description
Displacement of [11C]PK11195 from TSPO in rat kidney mitochondrial membrane


J Med Chem 54: 366-73 (2011)


Article DOI: 10.1021/jm101230g
BindingDB Entry DOI: 10.7270/Q2ZC83T4
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50328988
PNG
((S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)
Show SMILES C[C@@H](OC[C@]1(CCCCN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Show InChI InChI=1/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,20-/s2
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0.300n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 20: 6313-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50243376
PNG
(CHEMBL452532 | N-((3R,5S)-5-(((R)-1-(3,5-bis(trifl...)
Show SMILES CCC(=O)N[C@@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1
Show InChI InChI=1/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19-,22-/s2
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0.300n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells


Bioorg Med Chem Lett 18: 4168-71 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F
More data for this
Ligand-Target Pair
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