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Compile Data Set for Download or QSAR

Found 814 hits with Last Name = 'li' and Initial = 'yw'   
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
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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0.400n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50087713
PNG
((1-Ethyl-propyl)-[3-(4-methoxy-2-methyl-phenyl)-2,...)
Show SMILES CCC(CC)Nc1cc(C)nc2c(c(C)nn12)-c1ccc(OC)cc1C |(-4.03,1.25,;-2.68,.48,;-1.35,1.27,;-1.37,2.81,;-2.86,3.21,;-.02,.5,;-.02,-1.04,;-1.34,-1.81,;-1.34,-3.35,;-2.66,-4.12,;,-4.12,;1.33,-3.35,;2.8,-3.8,;3.7,-2.55,;5.24,-2.53,;2.77,-1.32,;1.33,-1.81,;3.3,-5.26,;2.28,-6.39,;2.77,-7.87,;4.28,-8.16,;4.78,-9.63,;3.76,-10.79,;5.3,-7,;4.79,-5.55,;5.82,-4.4,)|
Show InChI InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3
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1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50058163
PNG
(Butyl-[2,5-dimethyl-7-(2,4,6-trimethyl-phenyl)-7H-...)
Show SMILES CCCCN(CC)c1nc(C)nc2n(cc(C)c12)-c1c(C)cc(C)cc1C |(-10.62,2.69,;-9.29,3.46,;-7.95,2.7,;-6.62,3.48,;-5.28,2.71,;-3.95,3.49,;-3.96,5.03,;-5.27,1.17,;-6.6,.4,;-6.6,-1.14,;-7.94,-1.91,;-5.27,-1.91,;-3.92,-1.14,;-2.44,-1.61,;-1.54,-.35,;-2.46,.9,;-1.99,2.37,;-3.93,.41,;-1.96,-3.07,;-2.99,-4.22,;-4.49,-3.91,;-2.5,-5.68,;-.99,-5.99,;-.51,-7.46,;.03,-4.83,;-.46,-3.38,;.56,-2.22,)|
Show InChI InChI=1S/C23H32N4/c1-8-10-11-26(9-2)22-20-18(6)14-27(23(20)25-19(7)24-22)21-16(4)12-15(3)13-17(21)5/h12-14H,8-11H2,1-7H3
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1.20n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86190
PNG
(CAS_0 | NSC_0 | hrCRF)
Show InChI InChI=1S/C208H343N59O64S2/c1-30-105(19)160(262-196(321)145(95-270)259-200(325)161(106(20)31-2)263-197(322)146-50-42-76-266(146)204(329)147-51-43-77-267(147)203(328)132(60-69-157(286)287)246-179(304)126(56-65-153(278)279)235-169(294)117(210)93-268)199(324)257-143(90-158(288)289)193(318)252-138(85-103(15)16)194(319)265-164(113(27)271)202(327)256-139(86-114-44-35-34-36-45-114)189(314)253-141(88-116-92-222-97-227-116)190(315)251-136(83-101(11)12)188(313)250-135(82-100(9)10)185(310)237-121(49-41-75-225-208(219)220)174(299)241-128(58-67-155(282)283)182(307)260-159(104(17)18)198(323)255-137(84-102(13)14)187(312)243-127(57-66-154(280)281)178(303)244-130(70-78-332-28)172(297)230-109(23)165(290)232-119(47-39-73-223-206(215)216)170(295)228-110(24)166(291)234-125(55-64-152(276)277)177(302)240-124(54-63-150(213)274)180(305)248-133(80-98(5)6)184(309)231-111(25)167(292)233-123(53-62-149(212)273)176(301)239-122(52-61-148(211)272)171(296)229-112(26)168(293)247-140(87-115-91-221-96-226-115)191(316)258-144(94-269)195(320)254-142(89-151(214)275)192(317)238-120(48-40-74-224-207(217)218)173(298)236-118(46-37-38-72-209)175(300)249-134(81-99(7)8)186(311)245-131(71-79-333-29)181(306)242-129(59-68-156(284)285)183(308)261-162(107(21)32-3)201(326)264-163(205(330)331)108(22)33-4/h34-36,44-45,91-92,96-113,117-147,159-164,268-271H,30-33,37-43,46-90,93-95,209-210H2,1-29H3,(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,275)(H,221,226)(H,222,227)(H,228,295)(H,229,296)(H,230,297)(H,231,309)(H,232,290)(H,233,292)(H,234,291)(H,235,294)(H,236,298)(H,237,310)(H,238,317)(H,239,301)(H,240,302)(H,241,299)(H,242,306)(H,243,312)(H,244,303)(H,245,311)(H,246,304)(H,247,293)(H,248,305)(H,249,300)(H,250,313)(H,251,315)(H,252,318)(H,253,314)(H,254,320)(H,255,323)(H,256,327)(H,257,324)(H,258,316)(H,259,325)(H,260,307)(H,261,308)(H,262,321)(H,263,322)(H,264,326)(H,265,319)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,330,331)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t105?,106-,107-,108-,109-,110-,111-,112-,113+,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-,143-,144-,145-,146-,147-,159-,160-,161-,162-,163-,164-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169541
PNG
(CHEMBL3805542)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O3/c1-2-3-13-34-24(32)30-11-9-29(10-12-30)18-7-4-6-17(15-18)19-16-21-27-22(20-8-5-14-33-20)28-31(21)23(25)26-19/h4-8,14-16H,2-3,9-13H2,1H3,(H2,25,26)
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1.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169542
PNG
(CHEMBL3804846)
Show SMILES Fc1ccc(F)c(c1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C24H27N7O2/c25-24-26-20(16-22-27-23(28-31(22)24)21-5-2-12-33-21)17-3-1-4-19(15-17)29-8-6-18(7-9-29)30-10-13-32-14-11-30/h1-5,12,15-16,18H,6-11,13-14H2,(H2,25,26)
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1.60n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50152162
PNG
(CHEMBL188844 | CHEMBL2165204 | [3-(6-Dimethylamino...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1ccc(nc1)N(C)C
Show InChI InChI=1S/C21H30N6/c1-7-11-26(12-8-2)19-13-15(3)23-21-20(16(4)24-27(19)21)17-9-10-18(22-14-17)25(5)6/h9-10,13-14H,7-8,11-12H2,1-6H3
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86192
PNG
(CAS_197801-88-0 | CHEMBL2165203 | SN003)
Show SMILES CCC(COC)n1nnc2c(Nc3ccc(OC)cc3C)nc(C)cc12
Show InChI InChI=1S/C19H25N5O2/c1-6-14(11-25-4)24-17-10-13(3)20-19(18(17)22-23-24)21-16-8-7-15(26-5)9-12(16)2/h7-10,14H,6,11H2,1-5H3,(H,20,21)
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50395823
PNG
(CHEMBL2165205)
Show SMILES COCCN(CCOC)Cc1cc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1Cl |(25.82,-9.73,;27.14,-10.52,;27.12,-12.06,;25.77,-12.81,;25.76,-14.34,;27.09,-15.12,;28.43,-14.35,;29.76,-15.12,;31.1,-14.36,;24.43,-15.12,;24.44,-16.66,;23.11,-17.43,;23.11,-18.97,;21.78,-19.74,;24.44,-19.74,;25.78,-18.97,;27.25,-19.46,;28.17,-18.2,;29.7,-18.19,;27.25,-16.94,;25.78,-17.42,;27.99,-20.8,;27.19,-22.11,;27.92,-23.47,;29.46,-23.5,;30.21,-24.85,;30.26,-22.17,;29.52,-20.83,;30.32,-19.51,)|
Show InChI InChI=1S/C21H26Cl2N4O2/c1-14-11-17(13-26(7-9-28-3)8-10-29-4)27-21(24-14)20(15(2)25-27)18-6-5-16(22)12-19(18)23/h5-6,11-12H,7-10,13H2,1-4H3
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1.70n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50084875
PNG
(8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl...)
Show SMILES COCC(COC)Nc1nc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1Cl |(-3.04,-6.69,;-3.03,-8.23,;-4.37,-9,;-4.37,-10.54,;-3.03,-11.31,;-1.7,-10.54,;-1.7,-9.01,;-5.7,-11.31,;-5.7,-12.85,;-7.03,-13.63,;-7.03,-15.17,;-8.36,-15.94,;-5.7,-15.93,;-4.37,-15.17,;-2.91,-15.64,;-2,-14.4,;-.46,-14.4,;-2.91,-13.15,;-4.37,-13.63,;-2.18,-17.01,;-3.01,-18.3,;-2.29,-19.67,;-.75,-19.73,;-.03,-21.08,;.06,-18.41,;-.65,-17.05,;.16,-15.75,)|
Show InChI InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
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1.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50395822
PNG
(CHEMBL1762817)
Show SMILES COCCN(CCOC)c1nc(C)nc2c(c(C)nn12)-c1ccc(Br)cc1Cl |(-.62,5.04,;-1.96,5.81,;-3.29,5.03,;-4.63,5.8,;-5.96,5.03,;-7.29,5.79,;-8.63,5.02,;-9.96,5.78,;-11.29,5.01,;-5.95,3.49,;-7.28,2.71,;-7.28,1.17,;-8.62,.4,;-5.95,.4,;-4.62,1.17,;-3.14,.69,;-2.23,1.95,;-.69,1.95,;-3.14,3.2,;-4.62,2.72,;-2.34,-.61,;-3.16,-1.92,;-2.44,-3.28,;-.9,-3.34,;-.17,-4.69,;-.08,-2.02,;-.8,-.67,;.01,.64,)|
Show InChI InChI=1S/C19H23BrClN5O2/c1-12-17(15-6-5-14(20)11-16(15)21)18-22-13(2)23-19(26(18)24-12)25(7-9-27-3)8-10-28-4/h5-6,11H,7-10H2,1-4H3
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to CRFR1 by autoradiography


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50084875
PNG
(8-(2,4-dichlorophenyl)-N-(1,3-dimethoxypropan-2-yl...)
Show SMILES COCC(COC)Nc1nc(C)nc2c(c(C)nn12)-c1ccc(Cl)cc1Cl |(-3.04,-6.69,;-3.03,-8.23,;-4.37,-9,;-4.37,-10.54,;-3.03,-11.31,;-1.7,-10.54,;-1.7,-9.01,;-5.7,-11.31,;-5.7,-12.85,;-7.03,-13.63,;-7.03,-15.17,;-8.36,-15.94,;-5.7,-15.93,;-4.37,-15.17,;-2.91,-15.64,;-2,-14.4,;-.46,-14.4,;-2.91,-13.15,;-4.37,-13.63,;-2.18,-17.01,;-3.01,-18.3,;-2.29,-19.67,;-.75,-19.73,;-.03,-21.08,;.06,-18.41,;-.65,-17.05,;.16,-15.75,)|
Show InChI InChI=1S/C18H21Cl2N5O2/c1-10-16(14-6-5-12(19)7-15(14)20)17-21-11(2)22-18(25(17)24-10)23-13(8-26-3)9-27-4/h5-7,13H,8-9H2,1-4H3,(H,21,22,23)
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2.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86189
PNG
(CAS_0 | NSC_0 | OCRF)
Show InChI InChI=1S/C205H339N59O63S/c1-30-103(20)158(197(321)225-106(23)163(214)287)258-192(316)141(87-156(285)286)251-184(308)132(78-99(12)13)246-182(306)130(76-97(8)9)244-172(296)117(47-37-39-68-207)231-170(294)118(48-40-69-221-204(215)216)233-188(312)138(84-150(213)274)250-193(317)142(91-266)255-187(311)136(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(52-59-146(209)270)234-173(297)121(53-60-147(210)271)229-164(288)107(24)228-179(303)128(74-95(4)5)243-176(300)123(55-62-149(212)273)236-189(313)139(85-154(281)282)242-166(290)109(26)226-168(292)116(46-36-38-67-206)239-200(324)161(110(27)268)261-178(302)126(66-73-328-29)238-174(298)124(56-63-151(275)276)237-181(305)133(79-100(14)15)252-196(320)157(102(18)19)257-177(301)125(57-64-152(277)278)235-171(295)119(49-41-70-222-205(217)218)232-180(304)129(75-96(6)7)245-183(307)131(77-98(10)11)247-186(310)137(83-114-89-220-94-224-114)249-185(309)135(81-112-44-34-33-35-45-112)253-201(325)162(111(28)269)262-191(315)134(80-101(16)17)248-190(314)140(86-155(283)284)254-198(322)159(104(21)31-2)259-194(318)143(92-267)256-199(323)160(105(22)32-3)260-195(319)144-50-42-71-263(144)203(327)145-51-43-72-264(145)202(326)127(58-65-153(279)280)240-175(299)122(54-61-148(211)272)230-167(291)115(208)90-265/h33-35,44-45,88-89,93-111,115-145,157-162,265-269H,30-32,36-43,46-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,321)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,312)(H,234,297)(H,235,295)(H,236,313)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,310)(H,248,314)(H,249,309)(H,250,317)(H,251,308)(H,252,320)(H,253,325)(H,254,322)(H,255,311)(H,256,323)(H,257,301)(H,258,316)(H,259,318)(H,260,319)(H,261,302)(H,262,315)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t103-,104?,105-,106-,107-,108-,109-,110?,111+,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-,143-,144-,145-,157-,158-,159-,160-,161-,162-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86192
PNG
(CAS_197801-88-0 | CHEMBL2165203 | SN003)
Show SMILES CCC(COC)n1nnc2c(Nc3ccc(OC)cc3C)nc(C)cc12
Show InChI InChI=1S/C19H25N5O2/c1-6-14(11-25-4)24-17-10-13(3)20-19(18(17)22-23-24)21-16-8-7-15(26-5)9-12(16)2/h7-10,14H,6,11H2,1-5H3,(H,20,21)
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4.90n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169480
PNG
(CHEMBL3805340)
Show SMILES Fc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C23H16FNO2/c24-20-11-5-10-19(15-20)22-21(25-23(26)27-22)18-9-4-8-17(14-18)13-12-16-6-2-1-3-7-16/h1-11,14-15,21-22H,(H,25,26)/t21-,22-/s2
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6.5n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEP in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86192
PNG
(CAS_197801-88-0 | CHEMBL2165203 | SN003)
Show SMILES CCC(COC)n1nnc2c(Nc3ccc(OC)cc3C)nc(C)cc12
Show InChI InChI=1S/C19H25N5O2/c1-6-14(11-25-4)24-17-10-13(3)20-19(18(17)22-23-24)21-16-8-7-15(26-5)9-12(16)2/h7-10,14H,6,11H2,1-5H3,(H,20,21)
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6.80n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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7.60n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169544
PNG
(CHEMBL3805655)
Show SMILES O=C1N[C@@H]([C@H](O1)c1ccccc1)c1cc(ccn1)C#Cc1ccccc1 |r|
Show InChI InChI=1S/C26H30N8O3/c1-18-16-31(11-13-36-18)17-24(35)33-9-7-32(8-10-33)20-5-2-4-19(14-20)21-15-23-29-25(22-6-3-12-37-22)30-34(23)26(27)28-21/h2-6,12,14-15,18H,7-11,13,16-17H2,1H3,(H2,27,28)
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10n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169457
PNG
(CHEMBL3805652)
Show SMILES COc1cccc(c1)[C@H]1OC(=O)N[C@@H]1c1cccc(c1)C#Cc1ccccc1 |r|
Show InChI InChI=1/C24H19NO3/c1-27-21-12-6-11-20(16-21)23-22(25-24(26)28-23)19-10-5-9-18(15-19)14-13-17-7-3-2-4-8-17/h2-12,15-16,22-23H,1H3,(H,25,26)/t22-,23-/s2
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13n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86190
PNG
(CAS_0 | NSC_0 | hrCRF)
Show InChI InChI=1S/C208H343N59O64S2/c1-30-105(19)160(262-196(321)145(95-270)259-200(325)161(106(20)31-2)263-197(322)146-50-42-76-266(146)204(329)147-51-43-77-267(147)203(328)132(60-69-157(286)287)246-179(304)126(56-65-153(278)279)235-169(294)117(210)93-268)199(324)257-143(90-158(288)289)193(318)252-138(85-103(15)16)194(319)265-164(113(27)271)202(327)256-139(86-114-44-35-34-36-45-114)189(314)253-141(88-116-92-222-97-227-116)190(315)251-136(83-101(11)12)188(313)250-135(82-100(9)10)185(310)237-121(49-41-75-225-208(219)220)174(299)241-128(58-67-155(282)283)182(307)260-159(104(17)18)198(323)255-137(84-102(13)14)187(312)243-127(57-66-154(280)281)178(303)244-130(70-78-332-28)172(297)230-109(23)165(290)232-119(47-39-73-223-206(215)216)170(295)228-110(24)166(291)234-125(55-64-152(276)277)177(302)240-124(54-63-150(213)274)180(305)248-133(80-98(5)6)184(309)231-111(25)167(292)233-123(53-62-149(212)273)176(301)239-122(52-61-148(211)272)171(296)229-112(26)168(293)247-140(87-115-91-221-96-226-115)191(316)258-144(94-269)195(320)254-142(89-151(214)275)192(317)238-120(48-40-74-224-207(217)218)173(298)236-118(46-37-38-72-209)175(300)249-134(81-99(7)8)186(311)245-131(71-79-333-29)181(306)242-129(59-68-156(284)285)183(308)261-162(107(21)32-3)201(326)264-163(205(330)331)108(22)33-4/h34-36,44-45,91-92,96-113,117-147,159-164,268-271H,30-33,37-43,46-90,93-95,209-210H2,1-29H3,(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,275)(H,221,226)(H,222,227)(H,228,295)(H,229,296)(H,230,297)(H,231,309)(H,232,290)(H,233,292)(H,234,291)(H,235,294)(H,236,298)(H,237,310)(H,238,317)(H,239,301)(H,240,302)(H,241,299)(H,242,306)(H,243,312)(H,244,303)(H,245,311)(H,246,304)(H,247,293)(H,248,305)(H,249,300)(H,250,313)(H,251,315)(H,252,318)(H,253,314)(H,254,320)(H,255,323)(H,256,327)(H,257,324)(H,258,316)(H,259,325)(H,260,307)(H,261,308)(H,262,321)(H,263,322)(H,264,326)(H,265,319)(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,330,331)(H4,215,216,223)(H4,217,218,224)(H4,219,220,225)/t105?,106-,107-,108-,109-,110-,111-,112-,113+,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-,143-,144-,145-,146-,147-,159-,160-,161-,162-,163-,164-/m0/s1
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14.1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50074364
PNG
(CHEMBL350356 | N*2*-(2-Bromo-4-isopropyl-phenyl)-N...)
Show SMILES CCCCN(CC)c1cc(C)nc(n1)N(CC)c1ccc(cc1Br)C(C)C
Show InChI InChI=1S/C22H33BrN4/c1-7-10-13-26(8-2)21-14-17(6)24-22(25-21)27(9-3)20-12-11-18(16(4)5)15-19(20)23/h11-12,14-16H,7-10,13H2,1-6H3
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18n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1


J Med Chem 47: 5783-90 (2004)


Article DOI: 10.1021/jm049737f
BindingDB Entry DOI: 10.7270/Q2S75FT6
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86191
PNG
(CAS_0 | D-PheCRF | NSC_0)
Show InChI InChI=1S/C159H266N48O44/c1-24-28-40-94(186-139(234)104(50-57-120(215)216)194-145(240)110(67-81(11)12)201-152(247)123(83(15)16)204-141(236)105(51-58-121(217)218)192-135(230)97(45-37-63-176-158(170)171)187-144(239)108(65-79(7)8)198-146(241)109(66-80(9)10)199-147(242)112(70-92-74-173-77-178-92)196-130(225)93(161)68-90-38-31-30-32-39-90)131(226)179-86(19)126(221)183-95(43-35-61-174-156(166)167)132(227)180-87(20)127(222)185-103(49-56-119(213)214)138(233)191-102(48-55-117(164)211)140(235)197-107(64-78(5)6)143(238)182-88(21)128(223)184-101(47-54-116(163)210)137(232)190-100(46-53-115(162)209)133(228)181-89(22)129(224)195-111(69-91-73-172-76-177-91)148(243)202-114(75-208)150(245)200-113(71-118(165)212)149(244)188-96(44-36-62-175-157(168)169)134(229)189-99(42-33-34-60-160)151(246)207-159(23,72-82(13)14)155(251)203-98(41-29-25-2)136(231)193-106(52-59-122(219)220)142(237)205-124(84(17)26-3)153(248)206-125(154(249)250)85(18)27-4/h30-32,38-39,73-74,76-89,93-114,123-125,208H,24-29,33-37,40-72,75,160-161H2,1-23H3,(H2,162,209)(H2,163,210)(H2,164,211)(H2,165,212)(H,172,177)(H,173,178)(H,179,226)(H,180,227)(H,181,228)(H,182,238)(H,183,221)(H,184,223)(H,185,222)(H,186,234)(H,187,239)(H,188,244)(H,189,229)(H,190,232)(H,191,233)(H,192,230)(H,193,231)(H,194,240)(H,195,224)(H,196,225)(H,197,235)(H,198,241)(H,199,242)(H,200,245)(H,201,247)(H,202,243)(H,203,251)(H,204,236)(H,205,237)(H,206,248)(H,207,246)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,249,250)(H4,166,167,174)(H4,168,169,175)(H4,170,171,176)/t84-,85-,86-,87-,88-,89-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,159-/m0/s1
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22.4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86189
PNG
(CAS_0 | NSC_0 | OCRF)
Show InChI InChI=1S/C205H339N59O63S/c1-30-103(20)158(197(321)225-106(23)163(214)287)258-192(316)141(87-156(285)286)251-184(308)132(78-99(12)13)246-182(306)130(76-97(8)9)244-172(296)117(47-37-39-68-207)231-170(294)118(48-40-69-221-204(215)216)233-188(312)138(84-150(213)274)250-193(317)142(91-266)255-187(311)136(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(52-59-146(209)270)234-173(297)121(53-60-147(210)271)229-164(288)107(24)228-179(303)128(74-95(4)5)243-176(300)123(55-62-149(212)273)236-189(313)139(85-154(281)282)242-166(290)109(26)226-168(292)116(46-36-38-67-206)239-200(324)161(110(27)268)261-178(302)126(66-73-328-29)238-174(298)124(56-63-151(275)276)237-181(305)133(79-100(14)15)252-196(320)157(102(18)19)257-177(301)125(57-64-152(277)278)235-171(295)119(49-41-70-222-205(217)218)232-180(304)129(75-96(6)7)245-183(307)131(77-98(10)11)247-186(310)137(83-114-89-220-94-224-114)249-185(309)135(81-112-44-34-33-35-45-112)253-201(325)162(111(28)269)262-191(315)134(80-101(16)17)248-190(314)140(86-155(283)284)254-198(322)159(104(21)31-2)259-194(318)143(92-267)256-199(323)160(105(22)32-3)260-195(319)144-50-42-71-263(144)203(327)145-51-43-72-264(145)202(326)127(58-65-153(279)280)240-175(299)122(54-61-148(211)272)230-167(291)115(208)90-265/h33-35,44-45,88-89,93-111,115-145,157-162,265-269H,30-32,36-43,46-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,321)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,312)(H,234,297)(H,235,295)(H,236,313)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,310)(H,248,314)(H,249,309)(H,250,317)(H,251,308)(H,252,320)(H,253,325)(H,254,322)(H,255,311)(H,256,323)(H,257,301)(H,258,316)(H,259,318)(H,260,319)(H,261,302)(H,262,315)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t103-,104?,105-,106-,107-,108-,109-,110?,111+,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-,143-,144-,145-,157-,158-,159-,160-,161-,162-/m0/s1
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23.1n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 5


(Homo sapiens (Human))
BDBM50169543
PNG
(CHEMBL3806078)
Show SMILES Fc1ccc(cc1)[C@H]1OC(=O)N[C@@H]1c1cncc(c1)C#Cc1cncc(F)c1 |r|
Show InChI InChI=1S/C25H30N8O2/c26-25-27-21(18-23-28-24(29-33(23)25)22-5-2-14-35-22)19-3-1-4-20(17-19)32-10-8-30(9-11-32)6-7-31-12-15-34-16-13-31/h1-5,14,17-18H,6-13,15-16H2,(H2,26,27)
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25n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Displacement of [3H]MPEPgamma in mGlu5 receptor (unknown origin) incubated for 60 mins by liquid scintillation counting method


ACS Med Chem Lett 7: 289-93 (2016)


BindingDB Entry DOI: 10.7270/Q28G8NMW
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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34n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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36n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]WIN 35,428 from human DAT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50054539
PNG
(CHEMBL3323088)
Show SMILES CN1CC(c2ccc(F)cc2)c2ccc(C)cc2C1
Show InChI InChI=1/C17H18FN/c1-12-3-8-16-14(9-12)10-19(2)11-17(16)13-4-6-15(18)7-5-13/h3-9,17H,10-11H2,1-2H3
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230n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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340n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Nisoxetine from human NET expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86191
PNG
(CAS_0 | D-PheCRF | NSC_0)
Show InChI InChI=1S/C159H266N48O44/c1-24-28-40-94(186-139(234)104(50-57-120(215)216)194-145(240)110(67-81(11)12)201-152(247)123(83(15)16)204-141(236)105(51-58-121(217)218)192-135(230)97(45-37-63-176-158(170)171)187-144(239)108(65-79(7)8)198-146(241)109(66-80(9)10)199-147(242)112(70-92-74-173-77-178-92)196-130(225)93(161)68-90-38-31-30-32-39-90)131(226)179-86(19)126(221)183-95(43-35-61-174-156(166)167)132(227)180-87(20)127(222)185-103(49-56-119(213)214)138(233)191-102(48-55-117(164)211)140(235)197-107(64-78(5)6)143(238)182-88(21)128(223)184-101(47-54-116(163)210)137(232)190-100(46-53-115(162)209)133(228)181-89(22)129(224)195-111(69-91-73-172-76-177-91)148(243)202-114(75-208)150(245)200-113(71-118(165)212)149(244)188-96(44-36-62-175-157(168)169)134(229)189-99(42-33-34-60-160)151(246)207-159(23,72-82(13)14)155(251)203-98(41-29-25-2)136(231)193-106(52-59-122(219)220)142(237)205-124(84(17)26-3)153(248)206-125(154(249)250)85(18)27-4/h30-32,38-39,73-74,76-89,93-114,123-125,208H,24-29,33-37,40-72,75,160-161H2,1-23H3,(H2,162,209)(H2,163,210)(H2,164,211)(H2,165,212)(H,172,177)(H,173,178)(H,179,226)(H,180,227)(H,181,228)(H,182,238)(H,183,221)(H,184,223)(H,185,222)(H,186,234)(H,187,239)(H,188,244)(H,189,229)(H,190,232)(H,191,233)(H,192,230)(H,193,231)(H,194,240)(H,195,224)(H,196,225)(H,197,235)(H,198,241)(H,199,242)(H,200,245)(H,201,247)(H,202,243)(H,203,251)(H,204,236)(H,205,237)(H,206,248)(H,207,246)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H,249,250)(H4,166,167,174)(H4,168,169,175)(H4,170,171,176)/t84-,85-,86-,87-,88-,89-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,123-,124-,125-,159-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM86193
PNG
(Alpha-Helical CRF | CAS_0 | NSC_0)
Show InChI InChI=1S/C170H283N51O50S2/c1-26-87(17)132(165(268)220-133(167(270)271)88(18)27-2)219-152(255)108(48-55-129(234)235)203-150(253)110(57-63-273-25)206-155(258)112(65-81(5)6)210-145(248)98(38-31-32-58-171)197-143(246)100(40-34-60-186-169(179)180)199-161(264)120(74-125(176)227)214-163(266)121(77-222)217-160(263)118(71-95-75-183-78-188-95)207-138(241)92(22)191-141(244)102(42-49-122(173)224)200-146(249)103(43-50-123(174)225)195-137(240)91(21)193-153(256)111(64-80(3)4)209-149(252)104(44-51-124(175)226)201-147(250)105(45-52-126(228)229)196-136(239)90(20)190-140(243)99(39-33-59-185-168(177)178)194-135(238)89(19)192-142(245)109(56-62-272-24)205-148(251)106(46-53-127(230)231)204-156(259)115(68-84(11)12)215-164(267)131(86(15)16)218-151(254)107(47-54-128(232)233)202-144(247)101(41-35-61-187-170(181)182)198-154(257)113(66-82(7)8)211-157(260)114(67-83(9)10)212-159(262)119(72-96-76-184-79-189-96)213-158(261)117(70-94-36-29-28-30-37-94)216-166(269)134(93(23)223)221-162(265)116(69-85(13)14)208-139(242)97(172)73-130(236)237/h28-30,36-37,75-76,78-93,97-121,131-134,222-223H,26-27,31-35,38-74,77,171-172H2,1-25H3,(H2,173,224)(H2,174,225)(H2,175,226)(H2,176,227)(H,183,188)(H,184,189)(H,190,243)(H,191,244)(H,192,245)(H,193,256)(H,194,238)(H,195,240)(H,196,239)(H,197,246)(H,198,257)(H,199,264)(H,200,249)(H,201,250)(H,202,247)(H,203,253)(H,204,259)(H,205,251)(H,206,258)(H,207,241)(H,208,242)(H,209,252)(H,210,248)(H,211,260)(H,212,262)(H,213,261)(H,214,266)(H,215,267)(H,216,269)(H,217,263)(H,218,254)(H,219,255)(H,220,268)(H,221,265)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H,236,237)(H,270,271)(H4,177,178,185)(H4,179,180,186)(H4,181,182,187)/t87-,88-,89-,90-,91-,92-,93+,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-,131-,132-,133-,134-/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceuticals Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 305: 57-69 (2003)


Article DOI: 10.1124/jpet.102.046128
BindingDB Entry DOI: 10.7270/Q20K273G
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
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>1.00E+4n/an/an/an/an/an/an/an/a



AMRI

Curated by ChEMBL


Assay Description
Displacement of [3H]Citolapram from human SERT expressed in HEK293E cells after 1 hr by liquid scintillation counting


ACS Med Chem Lett 5: 760-5 (2014)


Article DOI: 10.1021/ml500053b
BindingDB Entry DOI: 10.7270/Q2154JPR
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108639
PNG
(CHEMBL3596448)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C(F)(F)F |r|
Show InChI InChI=1/C21H22F3N5O2/c1-30-17-10-9-16(29-20(21(22,23)24)26-27-28-29)12-15(17)13-31-18-8-5-11-25-19(18)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,18-19,25H,5,8,11,13H2,1H3/t18-,19-/s2
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108631
PNG
(CHEMBL3596446)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1cnnn1 |r|
Show InChI InChI=1/C20H23N5O2/c1-26-18-10-9-17(25-14-22-23-24-25)12-16(18)13-27-19-8-5-11-21-20(19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19-21H,5,8,11,13H2,1H3/t19-,20-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50108638
PNG
(CHEMBL3596447)
Show SMILES COc1ccc(cc1CO[C@H]1CCCN[C@H]1c1ccccc1)-n1nnnc1C |r|
Show InChI InChI=1/C21H25N5O2/c1-15-23-24-25-26(15)18-10-11-19(27-2)17(13-18)14-28-20-9-6-12-22-21(20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,20-22H,6,9,12,14H2,1-2H3/t20-,21-/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50220136
PNG
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)
Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r|
Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1
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n/an/a 0.0900n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Substance-P receptor


(Homo sapiens (Human))
BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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n/an/a 0.200n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Binding affinity to human NK1 receptor


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50300149
PNG
((R)-5-Chloro-1-(1-cyclopropylpropyl)-3-(6-(difluor...)
Show SMILES CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O |r|
Show InChI InChI=1S/C18H21ClF2N4O2/c1-4-13(11-5-6-11)25-8-14(19)24-15(17(25)26)23-12-7-9(2)16(22-10(12)3)27-18(20)21/h7-8,11,13,18H,4-6H2,1-3H3,(H,23,24)/t13-/m1/s1
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n/an/a 0.210n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay


J Med Chem 52: 7653-68 (2009)


Article DOI: 10.1021/jm900716v
BindingDB Entry DOI: 10.7270/Q2CN740W
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50300145
PNG
((S)-5-Chloro-1-(cyclopropyl-2-methoxyethyl)-3-[6-(...)
Show SMILES COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O |r|
Show InChI InChI=1S/C18H21ClF2N4O3/c1-9-6-12(10(2)22-16(9)28-18(20)21)23-15-17(26)25(7-14(19)24-15)13(8-27-3)11-4-5-11/h6-7,11,13,18H,4-5,8H2,1-3H3,(H,23,24)/t13-/m1/s1
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n/an/a 0.240n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay


J Med Chem 52: 7653-68 (2009)


Article DOI: 10.1021/jm900716v
BindingDB Entry DOI: 10.7270/Q2CN740W
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106366
PNG
(CHEMBL3596493)
Show SMILES CCN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C29H29F3N2O/c1-2-34-14-12-28(13-15-34,26-6-4-3-5-7-26)21-35-20-23-16-25(18-27(17-23)29(30,31)32)24-10-8-22(19-33)9-11-24/h3-11,16-18H,2,12-15,20-21H2,1H3
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50293912
PNG
((R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4...)
Show SMILES COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O |r|
Show InChI InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-o-CRF from CRFR1 in rat frontal cortex after 2 hrs by gamma counter


Bioorg Med Chem Lett 22: 6651-5 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.112
BindingDB Entry DOI: 10.7270/Q20C4WWB
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50293912
PNG
((R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4...)
Show SMILES COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O |r|
Show InChI InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m0/s1
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n/an/a 0.260n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]ovine-CRF from CRF1 receptor in rat frontal cortex by rapid filtration technique


J Med Chem 52: 4161-72 (2009)


Article DOI: 10.1021/jm900302q
BindingDB Entry DOI: 10.7270/Q2WW7JM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50293912
PNG
((R)-5-chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4...)
Show SMILES COC[C@@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O |r|
Show InChI InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m0/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting


J Med Chem 52: 4173-91 (2009)


Article DOI: 10.1021/jm900301y
BindingDB Entry DOI: 10.7270/Q2G44Q9K
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50293974
PNG
((R)-5-Chloro-1-(1-cyclopropylpropyl)-3-(4-methoxy-...)
Show SMILES CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O |r|
Show InChI InChI=1S/C19H24ClN3O2/c1-5-15(13-6-7-13)23-10-17(20)22-18(19(23)24)21-14-8-12(3)16(25-4)9-11(14)2/h8-10,13,15H,5-7H2,1-4H3,(H,21,22)/t15-/m1/s1
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n/an/a 0.270n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting


J Med Chem 52: 4173-91 (2009)


Article DOI: 10.1021/jm900301y
BindingDB Entry DOI: 10.7270/Q2G44Q9K
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50300136
PNG
((R)-5-Chloro-1-(1-cyclopropylpropyl)-3-(6-methoxy-...)
Show SMILES CC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)nc2C)c1=O |r|
Show InChI InChI=1S/C18H23ClN4O2/c1-5-14(12-6-7-12)23-9-15(19)22-16(18(23)24)21-13-8-10(2)17(25-4)20-11(13)3/h8-9,12,14H,5-7H2,1-4H3,(H,21,22)/t14-/m1/s1
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n/an/a 0.280n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay


J Med Chem 52: 7653-68 (2009)


Article DOI: 10.1021/jm900716v
BindingDB Entry DOI: 10.7270/Q2CN740W
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50293964
PNG
((S)-5-Chloro-1-(1-cyclopropyl-2-methoxyethyl)-3-(4...)
Show SMILES COC[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC)cc2C)c1=O |r|
Show InChI InChI=1S/C19H24ClN3O3/c1-11-8-16(26-4)12(2)7-14(11)21-18-19(24)23(9-17(20)22-18)15(10-25-3)13-5-6-13/h7-9,13,15H,5-6,10H2,1-4H3,(H,21,22)/t15-/m1/s1
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n/an/a 0.290n/an/an/an/an/an/a



Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-ovine-CRF from CRF1 receptor in rat frontal cortex homogenate by gamma counting


J Med Chem 52: 4173-91 (2009)


Article DOI: 10.1021/jm900301y
BindingDB Entry DOI: 10.7270/Q2G44Q9K
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106365
PNG
(CHEMBL3596492)
Show SMILES CN1CCC(COCc2cc(cc(c2)C(F)(F)F)-c2ccc(cc2)C#N)(CC1)c1ccccc1
Show InChI InChI=1S/C28H27F3N2O/c1-33-13-11-27(12-14-33,25-5-3-2-4-6-25)20-34-19-22-15-24(17-26(16-22)28(29,30)31)23-9-7-21(18-32)8-10-23/h2-10,15-17H,11-14,19-20H2,1H3
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50155982
PNG
(8-(Butyl-ethyl-amino)-4-(2-chloro-4-methoxy-phenyl...)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(OC)cc1Cl
Show InChI InChI=1S/C21H27ClN4O2/c1-5-7-10-25(6-2)18-11-14(3)23-21-20(18)24-19(27)13-26(21)17-9-8-15(28-4)12-16(17)22/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-ovine-CRF binding to corticotropin releasing factor receptor 1


J Med Chem 47: 5783-90 (2004)


Article DOI: 10.1021/jm049737f
BindingDB Entry DOI: 10.7270/Q2S75FT6
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor


(Rattus norvegicus (rat))
BDBM50300142
PNG
((R)-5-Chloro-1-(1-cyclopropylethyl)-3-[6-(difluoro...)
Show SMILES C[C@H](C1CC1)n1cc(Cl)nc(Nc2cc(C)c(OC(F)F)nc2C)c1=O |r|
Show InChI InChI=1S/C17H19ClF2N4O2/c1-8-6-12(9(2)21-15(8)26-17(19)20)22-14-16(25)24(7-13(18)23-14)10(3)11-4-5-11/h6-7,10-11,17H,4-5H2,1-3H3,(H,22,23)/t10-/m1/s1
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Bristol-Myers Squibb Company

Curated by ChEMBL


Assay Description
Displacement of [125I]Tyr-o-CRF from CRF1 receptor in rat frontal cortex homogenate by binding titration assay


J Med Chem 52: 7653-68 (2009)


Article DOI: 10.1021/jm900716v
BindingDB Entry DOI: 10.7270/Q2CN740W
More data for this
Ligand-Target Pair
Neurokinin 1 receptor


(Rattus norvegicus (rat))
BDBM50106358
PNG
(CHEMBL3596485)
Show SMILES Fc1cc(cc(F)c1C#N)-c1cc(COCC2(CCNCC2)c2ccccc2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C27H23F5N2O/c28-24-13-20(14-25(29)23(24)15-33)19-10-18(11-22(12-19)27(30,31)32)16-35-17-26(6-8-34-9-7-26)21-4-2-1-3-5-21/h1-5,10-14,34H,6-9,16-17H2
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Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Displacement of [125I]-substance P from gerbil NK1 receptor expressed in HEK293 cell membranes incubated for 30 mins by liquid scintillation counting...


Bioorg Med Chem Lett 25: 3039-43 (2015)


BindingDB Entry DOI: 10.7270/Q24M9690
More data for this
Ligand-Target Pair
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