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Compile Data Set for Download or QSAR

Found 23000 hits with Last Name = 'du' 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
B2 bradykinin receptor


(RAT)		BDBM50370083
PNG
(CHEMBL1907651)
Show SMILES CN(C)CCCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C33H44N8O5S2/c1-38(2)20-11-21-39(3)23-19-34-32(42)29-16-10-22-40(29)48(45,46)27-17-18-28(30(24-27)41(43)44)36-37-33(47)35-31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-9,12-15,17-18,24,29,31,36H,10-11,16,19-23H2,1-3H3,(H3,34,35,37,42,47)
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 0.0230n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes

J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485941
PNG
(CHEMBL2181004)
Show SMILES COc1ccc(CN[C@H]2CCc3cc(OC)c(OC)c(OC)c3-c3ccc(OC)c(=O)cc23)cc1 |r|
Show InChI InChI=1S/C28H31NO6/c1-31-19-9-6-17(7-10-19)16-29-22-12-8-18-14-25(33-3)27(34-4)28(35-5)26(18)20-11-13-24(32-2)23(30)15-21(20)22/h6-7,9-11,13-15,22,29H,8,12,16H2,1-5H3/t22-/m0/s1
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 0.0460n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485945
PNG
(CHEMBL2181003)
Show SMILES COc1cc2CC[C@H](NCc3ccc(cc3)[N+]([O-])=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28N2O7/c1-33-23-12-10-19-20(14-22(23)30)21(28-15-16-5-8-18(9-6-16)29(31)32)11-7-17-13-24(34-2)26(35-3)27(36-4)25(17)19/h5-6,8-10,12-14,21,28H,7,11,15H2,1-4H3/t21-/m0/s1
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 0.0585n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485942
PNG
(CHEMBL2181002)
Show SMILES COc1cc2CC[C@H](NCc3cc(F)c(F)c(F)c3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H26F3NO5/c1-33-22-8-6-16-17(12-21(22)32)20(31-13-14-9-18(28)25(30)19(29)10-14)7-5-15-11-23(34-2)26(35-3)27(36-4)24(15)16/h6,8-12,20,31H,5,7,13H2,1-4H3/t20-/m0/s1
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 0.0637n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485950
PNG
(CHEMBL2181009)
Show SMILES COc1cc2CC[C@H](NCc3cccc(F)c3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28FNO5/c1-31-23-11-9-19-20(14-22(23)30)21(29-15-16-6-5-7-18(28)12-16)10-8-17-13-24(32-2)26(33-3)27(34-4)25(17)19/h5-7,9,11-14,21,29H,8,10,15H2,1-4H3/t21-/m0/s1
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 0.122n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485944
PNG
(CHEMBL2181006)
Show SMILES COc1cc2CC[C@H](NCc3ccc(Cl)cc3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28ClNO5/c1-31-23-12-10-19-20(14-22(23)30)21(29-15-16-5-8-18(28)9-6-16)11-7-17-13-24(32-2)26(33-3)27(34-4)25(17)19/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3/t21-/m0/s1
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 0.127n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485943
PNG
(CHEMBL2181001)
Show SMILES COc1cc2CC[C@H](NCc3cc(F)cc(F)c3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H27F2NO5/c1-32-23-8-6-19-20(13-22(23)31)21(30-14-15-9-17(28)12-18(29)10-15)7-5-16-11-24(33-2)26(34-3)27(35-4)25(16)19/h6,8-13,21,30H,5,7,14H2,1-4H3/t21-/m0/s1
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 0.131n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485946
PNG
(CHEMBL2181000)
Show SMILES COc1cc2CC[C@H](NCc3ccc(F)c(F)c3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H27F2NO5/c1-32-23-10-7-17-18(13-22(23)31)21(30-14-15-5-8-19(28)20(29)11-15)9-6-16-12-24(33-2)26(34-3)27(35-4)25(16)17/h5,7-8,10-13,21,30H,6,9,14H2,1-4H3/t21-/m0/s1
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 0.143n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50499869
PNG
(CHEMBL3742140)
Show SMILES OC(=O)C(F)(F)F.Nc1nc2CC[C@@H](Cc2s1)N(CCN1CCN(CC1)c1ccc2cc[nH]c2c1Cl)CC#N |r|
Show InChI InChI=1S/C23H28ClN7S.C2HF3O2/c24-21-19(4-1-16-5-7-27-22(16)21)31-13-10-29(11-14-31)9-12-30(8-6-25)17-2-3-18-20(15-17)32-23(26)28-18;3-2(4,5)1(6)7/h1,4-5,7,17,27H,2-3,8-15H2,(H2,26,28);(H,6,7)/t17-;/m0./s1
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 0.145n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed in HEK293 cells by liquid scintillation counting analysis

J Med Chem 58: 9179-95 (2015)


Article DOI: 10.1021/acs.jmedchem.5b01031
BindingDB Entry DOI: 10.7270/Q2N019HB
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485947
PNG
(CHEMBL2181008)
Show SMILES COc1cc2CC[C@H](NCc3ccc(F)cc3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28FNO5/c1-31-23-12-10-19-20(14-22(23)30)21(29-15-16-5-8-18(28)9-6-16)11-7-17-13-24(32-2)26(33-3)27(34-4)25(17)19/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3/t21-/m0/s1
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 0.183n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50307830
PNG
((S)-6-(propyl(2-(4-(quinolin-4-yl)piperazin-1-yl)e...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccnc2ccccc12)[C@H]1CCc2c(O)cccc2C1 |r|
Show InChI InChI=1S/C28H36N4O/c1-2-14-31(23-10-11-24-22(21-23)6-5-9-28(24)33)18-15-30-16-19-32(20-17-30)27-12-13-29-26-8-4-3-7-25(26)27/h3-9,12-13,23,33H,2,10-11,14-21H2,1H3/t23-/m0/s1
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 0.186n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from cloned dopamine D3 receptor expressed in HEK cells

J Med Chem 53: 2114-25 (2010)


Article DOI: 10.1021/jm901618d
BindingDB Entry DOI: 10.7270/Q20K28QZ
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303799
PNG
((-)-(S)-6-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccnc2ccccc12)[C@H]1CCc2c(C1)cccc2OC |r|
Show InChI InChI=1S/C29H38N4O/c1-3-15-32(24-11-12-25-23(22-24)7-6-10-29(25)34-2)19-16-31-17-20-33(21-18-31)28-13-14-30-27-9-5-4-8-26(27)28/h4-10,13-14,24H,3,11-12,15-22H2,1-2H3/t24-/m0/s1
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 0.190n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485949
PNG
(CHEMBL2180999)
Show SMILES COc1cc2CC[C@H](NCc3cccc(F)c3F)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H27F2NO5/c1-32-22-11-9-17-18(13-21(22)31)20(30-14-16-6-5-7-19(28)25(16)29)10-8-15-12-23(33-2)26(34-3)27(35-4)24(15)17/h5-7,9,11-13,20,30H,8,10,14H2,1-4H3/t20-/m0/s1
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 0.198n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485948
PNG
(CHEMBL2181007)
Show SMILES COc1cc2CC[C@H](NCc3ccc(I)cc3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28INO5/c1-31-23-12-10-19-20(14-22(23)30)21(29-15-16-5-8-18(28)9-6-16)11-7-17-13-24(32-2)26(33-3)27(34-4)25(17)19/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3/t21-/m0/s1
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 0.280n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
Histamine H3 receptor


(Homo sapiens (Human))		BDBM50483134
PNG
(CHEBI:64156 | Imetit)
Show SMILES NC(=N)SCCc1c[nH]cn1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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 0.300n/an/an/an/an/an/an/an/a



Suven Life Sciences Ltd

Curated by ChEMBL


Assay Description
Displacement of [3]-RAMH from recombinant human histamine H3 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting

J Med Chem 62: 1203-1217 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01280
BindingDB Entry DOI: 10.7270/Q2XD152G
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50120625
PNG
(CHEMBL3618330)
Show SMILES CNC1CCN(C1)c1ccc(cn1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
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 0.300n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(RAT)		BDBM50370077
PNG
(CHEMBL1907652)
Show SMILES CN(C)CCCN(C)CCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C34H46N8O5S2/c1-39(2)21-12-23-40(3)22-11-20-35-33(43)30-17-10-24-41(30)49(46,47)28-18-19-29(31(25-28)42(44)45)37-38-34(48)36-32(26-13-6-4-7-14-26)27-15-8-5-9-16-27/h4-9,13-16,18-19,25,30,32,37H,10-12,17,20-24H2,1-3H3,(H3,35,36,38,43,48)
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 0.310n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes

J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50374645
PNG
(CHEMBL272939)
Show SMILES CCOCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C24H32O8/c1-5-29-13-31-17-10-16(21(26)28-4)23(2)8-6-15-22(27)32-18(14-7-9-30-12-14)11-24(15,3)20(23)19(17)25/h7,9,12,15-18,20H,5-6,8,10-11,13H2,1-4H3/t15-,16-,17-,18-,20-,23-,24-/m0/s1
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 0.320n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells

Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50241083
PNG
(6-(4-chlorophenyl)-3-(3-methoxy-4-(2-(pyrrolidin-1...)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnc2cc(sc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H24ClN3O3S/c1-31-22-14-19(8-9-21(22)32-13-12-28-10-2-3-11-28)29-16-27-20-15-23(33-24(20)25(29)30)17-4-6-18(26)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
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 0.340n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Antagonist activity at rat MCHR1

Bioorg Med Chem Lett 25: 2793-9 (2015)


Article DOI: 10.1016/j.bmcl.2015.05.008
BindingDB Entry DOI: 10.7270/Q29C7053
More data for this
Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A


(Homo sapiens (Human))		BDBM50594974
PNG
(CHEMBL5186554)
Show SMILES Cc1cnc(C)c2nc(\C=C\c3nc(cc(n3)N3CCOCC3)N3CCCC3)nn12
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 0.360n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114170
BindingDB Entry DOI: 10.7270/Q2RX9H3Q
More data for this
Ligand-Target Pair
Tubulin beta chain


(Sus scrofa)		BDBM50485940
PNG
(CHEMBL2181005)
Show SMILES COc1cc2CC[C@H](NCc3ccc(Br)cc3)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC |r|
Show InChI InChI=1S/C27H28BrNO5/c1-31-23-12-10-19-20(14-22(23)30)21(29-15-16-5-8-18(28)9-6-16)11-7-17-13-24(32-2)26(33-3)27(34-4)25(17)19/h5-6,8-10,12-14,21,29H,7,11,15H2,1-4H3/t21-/m0/s1
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 0.367n/an/an/an/an/an/an/an/a



University of Bradford

Curated by ChEMBL


Assay Description
Binding affinity to pig brain tubulin

J Med Chem 55: 11062-6 (2012)


Article DOI: 10.1021/jm301151t
BindingDB Entry DOI: 10.7270/Q22V2K0N
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303799
PNG
((-)-(S)-6-(Propyl(2-(4-(quinolin-4-yl)piperazin-1-...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccnc2ccccc12)[C@H]1CCc2c(C1)cccc2OC |r|
Show InChI InChI=1S/C29H38N4O/c1-3-15-32(24-11-12-25-23(22-24)7-6-10-29(25)34-2)19-16-31-17-20-33(21-18-31)28-13-14-30-27-9-5-4-8-26(27)28/h4-10,13-14,24H,3,11-12,15-22H2,1-2H3/t24-/m0/s1
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 0.400n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50120624
PNG
(CHEMBL3618324)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClN4O3/c1-32-24-15-21(8-9-23(24)33-13-12-28-10-2-3-11-28)29-17-27-30-16-19(14-22(30)25(29)31)18-4-6-20(26)7-5-18/h4-9,14-17H,2-3,10-13H2,1H3
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 0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50120625
PNG
(CHEMBL3618330)
Show SMILES CNC1CCN(C1)c1ccc(cn1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C22H21ClN6O/c1-24-18-8-9-27(13-18)21-7-6-19(11-25-21)28-14-26-29-12-16(10-20(29)22(28)30)15-2-4-17(23)5-3-15/h2-7,10-12,14,18,24H,8-9,13H2,1H3
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 0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 1


(Homo sapiens (Human))		BDBM50244722
PNG
(CHEMBL4075976)
Show SMILES CN1c2ccccc2OC[C@H](N2CCc3c(Cl)n(Cc4ccccc4)nc3C2=O)C1=O |r|
Show InChI InChI=1S/C23H21ClN4O3/c1-26-17-9-5-6-10-19(17)31-14-18(22(26)29)27-12-11-16-20(23(27)30)25-28(21(16)24)13-15-7-3-2-4-8-15/h2-10,18H,11-14H2,1H3/t18-/m0/s1
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 0.407n/an/an/an/an/an/an/an/a



Takeda Pharmaceutical Company Limited

Curated by ChEMBL


Assay Description
Inhibition of fluorescent-labeled 3-(3-((3-(4-amino-5-(4-(3-(2-fluoro-5-(trifluoromethyl)phenyl)ureido)-phenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propy...

J Med Chem 61: 2384-2409 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01647
BindingDB Entry DOI: 10.7270/Q2V98BGX
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303796
PNG
(7-((2-(4-(Naphthalen-1-yl)-piperazin-1-yl)ethyl)(p...)
Show SMILES CCCN(CCN1CCN(CC1)c1cccc2ccccc12)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C29H37N3O/c1-2-14-31(26-12-10-23-11-13-27(33)22-25(23)21-26)18-15-30-16-19-32(20-17-30)29-9-5-7-24-6-3-4-8-28(24)29/h3-9,11,13,22,26,33H,2,10,12,14-21H2,1H3
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 0.435n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303795
PNG
(7-((2-(4-(Isoquinolin-1-yl)piperazin-1-yl)ethyl)(p...)
Show SMILES CCCN(CCN1CCN(CC1)c1nccc2ccccc12)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C28H36N4O/c1-2-13-31(25-9-7-22-8-10-26(33)21-24(22)20-25)17-14-30-15-18-32(19-16-30)28-27-6-4-3-5-23(27)11-12-29-28/h3-6,8,10-12,21,25,33H,2,7,9,13-20H2,1H3
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 0.441n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50229783
PNG
(6-[(2-(4-(2,3-dichlorophenyl)piperazin-1-yl)ethyl)...)
Show SMILES CCCN(CCN1CCN(CC1)c1cccc(Cl)c1Cl)C1CCc2c(O)cccc2C1 |w:20.21|
Show InChI InChI=1S/C25H33Cl2N3O/c1-2-11-29(20-9-10-21-19(18-20)5-3-8-24(21)31)15-12-28-13-16-30(17-14-28)23-7-4-6-22(26)25(23)27/h3-8,20,31H,2,9-18H2,1H3
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 0.450n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50229776
PNG
(6-[(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)(pr...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1OC)C1CCc2c(O)cccc2C1 |w:20.21|
Show InChI InChI=1S/C26H37N3O2/c1-3-13-28(22-11-12-23-21(20-22)7-6-9-25(23)30)17-14-27-15-18-29(19-16-27)24-8-4-5-10-26(24)31-2/h4-10,22,30H,3,11-20H2,1-2H3
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 0.460n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50229776
PNG
(6-[(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)(pr...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccccc1OC)C1CCc2c(O)cccc2C1 |w:20.21|
Show InChI InChI=1S/C26H37N3O2/c1-3-13-28(22-11-12-23-21(20-22)7-6-9-25(23)30)17-14-27-15-18-29(19-16-27)24-8-4-5-10-26(24)31-2/h4-10,22,30H,3,11-20H2,1-2H3
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 0.460n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50533790
PNG
(CHEMBL4538230)
Show SMILES CCCN(CCCCCc1ccc(O)c(O)c1)[C@H]1CCc2c(O)cccc2C1 |r|
Show InChI InChI=1S/C24H33NO3/c1-2-14-25(20-11-12-21-19(17-20)8-6-9-22(21)26)15-5-3-4-7-18-10-13-23(27)24(28)16-18/h6,8-10,13,16,20,26-28H,2-5,7,11-12,14-15,17H2,1H3/t20-/m0/s1
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 0.493n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr

Bioorg Med Chem 24: 5088-5102 (2016)


Article DOI: 10.1016/j.bmc.2016.08.021
BindingDB Entry DOI: 10.7270/Q2B85CNF
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50120624
PNG
(CHEMBL3618324)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnn2cc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C25H25ClN4O3/c1-32-24-15-21(8-9-23(24)33-13-12-28-10-2-3-11-28)29-17-27-30-16-19(14-22(30)25(29)31)18-4-6-20(26)7-5-18/h4-9,14-17H,2-3,10-13H2,1H3
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 0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(RAT)		BDBM50120635
PNG
(CHEMBL3618325)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnn2nc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H24ClN5O3/c1-32-23-14-19(8-9-22(23)33-13-12-28-10-2-3-11-28)29-16-26-30-21(24(29)31)15-20(27-30)17-4-6-18(25)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
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 0.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from rat MCHR1 by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(RAT)		BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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 0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes

J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(RAT)		BDBM50409120
PNG
(CHEMBL2112044 | CHEMBL2112937)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)
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 0.5n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes

J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50294844
PNG
((+)-(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthale...)
Show SMILES CCCN(CCN1CCN(CC1)C(=O)c1cc2ccccc2[nH]1)C1CCc2c(O)cccc2C1
Show InChI InChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3
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 0.550n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells

Bioorg Med Chem 17: 3923-33 (2009)


Article DOI: 10.1016/j.bmc.2009.04.031
BindingDB Entry DOI: 10.7270/Q25H7G8C
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50294844
PNG
((+)-(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthale...)
Show SMILES CCCN(CCN1CCN(CC1)C(=O)c1cc2ccccc2[nH]1)C1CCc2c(O)cccc2C1
Show InChI InChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3
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 0.570n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells

Bioorg Med Chem 17: 3923-33 (2009)


Article DOI: 10.1016/j.bmc.2009.04.031
BindingDB Entry DOI: 10.7270/Q25H7G8C
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303793
PNG
((S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen...)
Show SMILES CCCN(CCN1CCN(CC1)C(=O)c1cc2ccccc2[nH]1)[C@H]1CCc2c(O)cccc2C1 |r|
Show InChI InChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3/t23-/m0/s1
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 0.570n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50294844
PNG
((+)-(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthale...)
Show SMILES CCCN(CCN1CCN(CC1)C(=O)c1cc2ccccc2[nH]1)C1CCc2c(O)cccc2C1
Show InChI InChI=1S/C28H36N4O2/c1-2-12-31(23-10-11-24-21(19-23)7-5-9-27(24)33)16-13-30-14-17-32(18-15-30)28(34)26-20-22-6-3-4-8-25(22)29-26/h3-9,20,23,29,33H,2,10-19H2,1H3
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 0.570n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat dopamine D3 receptor expressed in HEK293 cells

Bioorg Med Chem 17: 3923-33 (2009)


Article DOI: 10.1016/j.bmc.2009.04.031
BindingDB Entry DOI: 10.7270/Q25H7G8C
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(RAT)		BDBM50409120
PNG
(CHEMBL2112044 | CHEMBL2112937)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(NN\C([S-])=[NH+]\C(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)
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 0.600n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of binding of [3H]-BK to rat bradykinin B2 receptor expressed in NG108-15 neuroblastoma-glioma hybrid cell membranes

J Med Chem 43: 769-71 (2000)


BindingDB Entry DOI: 10.7270/Q2XD10W5
More data for this
Ligand-Target Pair
B2 bradykinin receptor


(RAT)		BDBM50113263
PNG
((S)-1-[4-(4-benzhydrylthiosemicarbazido)-3-nitrobe...)
Show SMILES CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)c1ccc(N[N-]C(=[SH+])NC(c2ccccc2)c2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H3,33,34,36,41,46)
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 0.600n/an/an/an/an/an/an/an/a



Novartis Institute for Medical Sciences

Curated by ChEMBL


Assay Description
Inhibition of specific binding of [3H]-BK (1 nM) to rat Bradykinin receptor B2 by 50% in NG108-15 cell membranes

J Med Chem 45: 2160-72 (2002)


BindingDB Entry DOI: 10.7270/Q2X067SG
More data for this
Ligand-Target Pair
Neuropeptide Y receptor type 2


(Homo sapiens (Human))		BDBM82279
PNG
(CAS_118997-30-1 | PYY, human)
Show SMILES CCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C193H294N54O59/c1-17-99(12)154(242-181(295)141-35-25-73-245(141)187(301)115(195)80-104-37-47-110(251)48-38-104)184(298)226-125(28-18-19-67-194)188(302)246-74-26-34-140(246)180(294)223-122(59-64-149(262)263)158(272)216-102(15)186(300)244-72-24-33-139(244)179(293)212-90-146(259)217-120(58-63-148(260)261)163(277)237-136(88-152(268)269)168(282)215-101(14)157(271)240-147(92-249)306(305)247-75-27-36-142(247)182(296)224-124(61-66-151(266)267)165(279)222-123(60-65-150(264)265)166(280)227-127(77-95(4)5)170(284)235-134(86-144(197)257)175(289)220-116(29-20-68-208-190(199)200)160(274)231-131(82-106-41-51-112(253)52-42-106)173(287)232-130(81-105-39-49-111(252)50-40-105)167(281)214-100(13)156(270)239-138(91-248)178(292)230-126(76-94(2)3)169(283)219-117(30-21-69-209-191(201)202)161(275)234-133(85-109-89-207-93-213-109)174(288)233-132(83-107-43-53-113(254)54-44-107)172(286)228-128(78-96(6)7)171(285)236-135(87-145(198)258)176(290)229-129(79-97(8)9)177(291)241-153(98(10)11)183(297)243-155(103(16)250)185(299)225-119(32-23-71-211-193(205)206)159(273)221-121(57-62-143(196)256)164(278)218-118(31-22-70-210-192(203)204)162(276)238-137(189(303)304)84-108-45-55-114(255)56-46-108/h37-56,89,93-103,115-142,147,153-155,248-255H,17-36,57-88,90-92,194-195H2,1-16H3,(H2,196,256)(H2,197,257)(H2,198,258)(H,207,213)(H,212,293)(H,214,281)(H,215,282)(H,216,272)(H,217,259)(H,218,278)(H,219,283)(H,220,289)(H,221,273)(H,222,279)(H,223,294)(H,224,296)(H,225,299)(H,226,298)(H,227,280)(H,228,286)(H,229,290)(H,230,292)(H,231,274)(H,232,287)(H,233,288)(H,234,275)(H,235,284)(H,236,285)(H,237,277)(H,238,276)(H,239,270)(H,240,271)(H,241,291)(H,242,295)(H,243,297)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,303,304)(H4,199,200,208)(H4,201,202,209)(H4,203,204,210)(H4,205,206,211)/t99?,100-,101-,102-,103+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,147+,153-,154-,155-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



Bristol Myers Squibb

Curated by PDSP Ki Database




J Biol Chem 270: 22661-4 (1995)


Article DOI: 10.1074/jbc.270.39.22661
BindingDB Entry DOI: 10.7270/Q2TT4PGD
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))		BDBM50374634
PNG
(CHEMBL258098)
Show SMILES COCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@@H](C[C@]3(C)[C@H]2C1=O)c1ccoc1
Show InChI InChI=1S/C23H30O8/c1-22-7-5-14-21(26)31-17(13-6-8-29-11-13)10-23(14,2)19(22)18(24)16(30-12-27-3)9-15(22)20(25)28-4/h6,8,11,14-17,19H,5,7,9-10,12H2,1-4H3/t14-,15-,16-,17-,19-,22-,23-/m0/s1
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 0.600n/an/an/an/an/an/an/an/a



McLean Hospital

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cells

Bioorg Med Chem 16: 1279-86 (2008)


Article DOI: 10.1016/j.bmc.2007.10.067
BindingDB Entry DOI: 10.7270/Q2ZK5HJF
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
D(3) dopamine receptor


(Rattus norvegicus (Rat))		BDBM50533801
PNG
(CHEMBL4535160)
Show SMILES CCCN(CCCCCCc1ccc(O)c(OC)c1)C1CCc2nc(N)sc2C1
Show InChI InChI=1S/C23H35N3O2S/c1-3-13-26(18-10-11-19-22(16-18)29-23(24)25-19)14-7-5-4-6-8-17-9-12-20(27)21(15-17)28-2/h9,12,15,18,27H,3-8,10-11,13-14,16H2,1-2H3,(H2,24,25)
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 0.675n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from rat D3 dopamine receptor expressed in HEK293 cell membranes after 1 hr

Bioorg Med Chem 24: 5088-5102 (2016)


Article DOI: 10.1016/j.bmc.2016.08.021
BindingDB Entry DOI: 10.7270/Q2B85CNF
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50303797
PNG
(7-((2-(4-(Naphthalen-2-yl)piperazin-1-yl)ethyl)(pr...)
Show SMILES CCCN(CCN1CCN(CC1)c1ccc2ccccc2c1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C29H37N3O/c1-2-13-31(28-11-8-24-9-12-29(33)22-26(24)21-28)17-14-30-15-18-32(19-16-30)27-10-7-23-5-3-4-6-25(23)20-27/h3-7,9-10,12,20,22,28,33H,2,8,11,13-19,21H2,1H3
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 0.685n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells

J Med Chem 53: 1023-37 (2010)


Article DOI: 10.1021/jm901184n
BindingDB Entry DOI: 10.7270/Q29023VM
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))		BDBM50120635
PNG
(CHEMBL3618325)
Show SMILES COc1cc(ccc1OCCN1CCCC1)-n1cnn2nc(cc2c1=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C24H24ClN5O3/c1-32-23-14-19(8-9-22(23)33-13-12-28-10-2-3-11-28)29-16-26-30-21(24(29)31)15-20(27-30)17-4-6-18(25)7-5-17/h4-9,14-16H,2-3,10-13H2,1H3
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 0.700n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Displacement of [125I][Phe13,Tyr19]-MCH from human MCHR1 expressed in HEK293 cells by scintillation counting analysis

Bioorg Med Chem Lett 25: 4412-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.09.018
BindingDB Entry DOI: 10.7270/Q2JD4ZMW
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50109927
PNG
((+)-7-[(4-(4-phenylpiperazin-1-yl)butyl)(propyl)am...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
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 0.740n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50109927
PNG
((+)-7-[(4-(4-phenylpiperazin-1-yl)butyl)(propyl)am...)
Show SMILES CCCN(CCCCN1CCN(CC1)c1ccccc1)C1CCc2ccc(O)cc2C1
Show InChI InChI=1S/C27H39N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h3-5,8-9,11,13,22,26,31H,2,6-7,10,12,14-21H2,1H3
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 0.740n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50109931
PNG
((+)-7-{[4-(4-phenylpiperazin-1-yl)butyl]prop-2-yny...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
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 0.760n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
D(3) dopamine receptor


(Homo sapiens (Human))		BDBM50109931
PNG
((+)-7-{[4-(4-phenylpiperazin-1-yl)butyl]prop-2-yny...)
Show SMILES Oc1ccc2CCC(Cc2c1)N(CCCCN1CCN(CC1)c1ccccc1)CC#C
Show InChI InChI=1S/C27H35N3O/c1-2-14-29(26-12-10-23-11-13-27(31)22-24(23)21-26)16-7-6-15-28-17-19-30(20-18-28)25-8-4-3-5-9-25/h1,3-5,8-9,11,13,22,26,31H,6-7,10,12,14-21H2
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 0.760n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from human cloned dopamine D3 receptor expressed in HEK293 cells

J Med Chem 51: 101-17 (2008)


Article DOI: 10.1021/jm070860r
BindingDB Entry DOI: 10.7270/Q2VQ32FD
More data for this
Ligand-Target Pair
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