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Compile Data Set for Download or QSAR

Found 153 hits with Last Name = 'stehouwer' and Initial = 'js'   
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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50219561
PNG
(2-beta-carbo(2-fluoroethoxy)-3-beta-(4'-((Z)-2-iod...)
Show SMILES FCCOC(=O)C1C2CCC(CC1c1ccc(\C=C/I)cc1)N2 |w:10.9,12.13,7.24,6.5,TEB:4:6:8.9:22,13:12:8.9:22|
Show InChI InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-
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0.0800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Binding affinity to human SERT expressed in HEK293 cells


J Med Chem 50: 4553-60 (2007)


Article DOI: 10.1021/jm061303s
BindingDB Entry DOI: 10.7270/Q2ZP45V0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50241199
PNG
((Z)-2-[18F]fluoroethyl 3-(4-(2-iodovinyl)phenyl)-8...)
Show SMILES FCCOC(=O)C1C2CCC(CC1c1ccc(\C=C/I)cc1)N2 |TLB:13:12:22:9.8,THB:4:6:22:9.8|
Show InChI InChI=1S/C18H21FINO2/c19-8-10-23-18(22)17-15(11-14-5-6-16(17)21-14)13-3-1-12(2-4-13)7-9-20/h1-4,7,9,14-17,21H,5-6,8,10-11H2/b9-7-
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0.0800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells


J Med Chem 51: 7788-99 (2008)


Article DOI: 10.1021/jm800781a
BindingDB Entry DOI: 10.7270/Q21C1WRQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50200322
PNG
(2beta-carbomethoxy-3beta-(3'-((Z)-2-iodoethenyl)ph...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(\C=C\I)c1)N2 |TLB:11:10:20:7.6,THB:2:4:20:7.6|
Show InChI InChI=1S/C17H20INO2/c1-21-17(20)16-14(10-13-5-6-15(16)19-13)12-4-2-3-11(9-12)7-8-18/h2-4,7-9,13-16,19H,5-6,10H2,1H3/b8-7+/t13?,14-,15?,16+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT


J Med Chem 49: 6760-7 (2006)


Article DOI: 10.1021/jm060641q
BindingDB Entry DOI: 10.7270/Q218365J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50200323
PNG
(2beta-carbomethoxy-3beta-(3'-((Z)-2-bromoethenyl)p...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1cccc(\C=C\Br)c1)N2 |TLB:11:10:20:7.6,THB:2:4:20:7.6|
Show InChI InChI=1S/C17H20BrNO2/c1-21-17(20)16-14(10-13-5-6-15(16)19-13)12-4-2-3-11(9-12)7-8-18/h2-4,7-9,13-16,19H,5-6,10H2,1H3/b8-7+/t13?,14-,15?,16+/m1/s1
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0.200n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT


J Med Chem 49: 6760-7 (2006)


Article DOI: 10.1021/jm060641q
BindingDB Entry DOI: 10.7270/Q218365J
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50247065
PNG
(2beta-Carbo(2-fluoropropoxy)-3beta-(3'-((Z)-2-iodo...)
Show SMILES FCCCOC(=O)C1C2CCC(CC1c1cccc(\C=C/I)c1)N2 |TLB:14:13:23:10.9,THB:5:7:23:10.9|
Show InChI InChI=1S/C19H23FINO2/c20-8-2-10-24-19(23)18-16(12-15-5-6-17(18)22-15)14-4-1-3-13(11-14)7-9-21/h1,3-4,7,9,11,15-18,22H,2,5-6,8,10,12H2/b9-7-
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0.260n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells


J Med Chem 51: 7788-99 (2008)


Article DOI: 10.1021/jm800781a
BindingDB Entry DOI: 10.7270/Q21C1WRQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50160248
PNG
((2S,3S)-2-[alpha-(2-Methylphenylthio)phenylmethyl]...)
Show SMILES Cc1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21NOS/c1-14-7-5-6-10-17(14)21-18(15-8-3-2-4-9-15)16-13-19-11-12-20-16/h2-10,16,18-19H,11-13H2,1H3/t16-,18-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50247029
PNG
(2beta-Carbo(2-fluoroethoxy)-3beta-(3'-((Z)-2-bromo...)
Show SMILES FCCOC(=O)C1C2CCC(CC1c1cccc(\C=C/Br)c1)N2 |TLB:13:12:22:9.8,THB:4:6:22:9.8|
Show InChI InChI=1S/C18H21BrFNO2/c19-7-6-12-2-1-3-13(10-12)15-11-14-4-5-16(21-14)17(15)18(22)23-9-8-20/h1-3,6-7,10,14-17,21H,4-5,8-9,11H2/b7-6-
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0.330n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells


J Med Chem 51: 7788-99 (2008)


Article DOI: 10.1021/jm800781a
BindingDB Entry DOI: 10.7270/Q21C1WRQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50247066
PNG
(2beta-Carbo(2-fluoropropoxy)-3beta-(3'-((Z)-2-bmor...)
Show SMILES FCCCOC(=O)C1C2CCC(CC1c1cccc(\C=C/Br)c1)N2 |TLB:14:13:23:10.9,THB:5:7:23:10.9|
Show InChI InChI=1S/C19H23BrFNO2/c20-8-7-13-3-1-4-14(11-13)16-12-15-5-6-17(22-15)18(16)19(23)24-10-2-9-21/h1,3-4,7-8,11,15-18,22H,2,5-6,9-10,12H2/b8-7-
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0.330n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells


J Med Chem 51: 7788-99 (2008)


Article DOI: 10.1021/jm800781a
BindingDB Entry DOI: 10.7270/Q21C1WRQ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50323773
PNG
(CHEMBL1214007 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Br)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C19H23BrFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50247028
PNG
(2beta-Carbo(2-fluoroethoxy)-3beta-(3'-((Z)-2-iodoe...)
Show SMILES FCCOC(=O)C1C2CCC(CC1c1cccc(\C=C/I)c1)N2 |TLB:13:12:22:9.8,THB:4:6:22:9.8|
Show InChI InChI=1S/C18H21FINO2/c19-7-9-23-18(22)17-15(11-14-4-5-16(17)21-14)13-3-1-2-12(10-13)6-8-20/h1-3,6,8,10,14-17,21H,4-5,7,9,11H2/b8-6-
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0.430n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)citalopram.HBr from human SERT transfected in human HEK293 cells


J Med Chem 51: 7788-99 (2008)


Article DOI: 10.1021/jm800781a
BindingDB Entry DOI: 10.7270/Q21C1WRQ
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50323774
PNG
(CHEMBL1214059 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50323772
PNG
(CHEMBL1214006 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(Cl)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C19H23ClFNO2/c1-24-19(23)18-16(13-4-6-14(20)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-21/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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0.600n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50160246
PNG
((2S,3S)-2-[alpha-(2-methoxyphenylthio)phenylmethyl...)
Show SMILES COc1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H21NO2S/c1-20-15-9-5-6-10-17(15)22-18(14-7-3-2-4-8-14)16-13-19-11-12-21-16/h2-10,16,18-19H,11-13H2,1H3/t16-,18-/m0/s1
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0.760n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158983
PNG
(CHEMBL439883 | E G P P I S I D L S L E L L R K M I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C202H345N55O64S/c1-29-103(20)156(250-178(298)125(62-71-153(276)277)236-195(315)157(104(21)30-2)251-179(299)126(72-81-322-28)234-169(289)114(49-37-41-76-206)222-170(290)115(50-42-77-216-201(212)213)226-180(300)127(82-96(6)7)240-183(303)130(85-99(12)13)239-177(297)123(60-69-151(272)273)233-181(301)128(83-97(8)9)244-191(311)138(94-258)248-186(306)133(88-102(18)19)243-189(309)136(91-154(278)279)247-196(316)158(105(22)31-3)252-192(312)139(95-259)249-197(317)159(106(23)32-4)253-193(313)140-52-44-80-257(140)199(319)141-53-45-79-256(141)148(267)93-218-164(284)117-57-66-147(266)221-117)194(314)235-124(61-70-152(274)275)176(296)225-112(47-35-39-74-204)167(287)230-120(56-65-144(209)263)173(293)232-122(59-68-150(270)271)175(295)224-113(48-36-40-75-205)168(288)231-121(58-67-149(268)269)174(294)223-111(46-34-38-73-203)166(286)229-119(55-64-143(208)262)172(292)228-118(54-63-142(207)261)165(285)220-108(25)162(282)219-109(26)163(283)237-134(89-145(210)264)188(308)245-135(90-146(211)265)187(307)227-116(51-43-78-217-202(214)215)171(291)238-129(84-98(10)11)182(302)241-131(86-100(14)15)184(304)242-132(87-101(16)17)185(305)246-137(92-155(280)281)190(310)255-161(110(27)260)198(318)254-160(200(320)321)107(24)33-5/h96-141,156-161,258-260H,29-95,203-206H2,1-28H3,(H2,207,261)(H2,208,262)(H2,209,263)(H2,210,264)(H2,211,265)(H,218,284)(H,219,282)(H,220,285)(H,221,266)(H,222,290)(H,223,294)(H,224,295)(H,225,296)(H,226,300)(H,227,307)(H,228,292)(H,229,286)(H,230,287)(H,231,288)(H,232,293)(H,233,301)(H,234,289)(H,235,314)(H,236,315)(H,237,283)(H,238,291)(H,239,297)(H,240,303)(H,241,302)(H,242,304)(H,243,309)(H,244,311)(H,245,308)(H,246,305)(H,247,316)(H,248,306)(H,249,317)(H,250,298)(H,251,299)(H,252,312)(H,253,313)(H,254,318)(H,255,310)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,320,321)(H4,212,213,216)(H4,214,215,217)/t103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,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-,156-,157-,158-,159-,160-,161-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50158983
PNG
(CHEMBL439883 | E G P P I S I D L S L E L L R K M I...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCC(=O)N1)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O)C(O)=O
Show InChI InChI=1S/C202H345N55O64S/c1-29-103(20)156(250-178(298)125(62-71-153(276)277)236-195(315)157(104(21)30-2)251-179(299)126(72-81-322-28)234-169(289)114(49-37-41-76-206)222-170(290)115(50-42-77-216-201(212)213)226-180(300)127(82-96(6)7)240-183(303)130(85-99(12)13)239-177(297)123(60-69-151(272)273)233-181(301)128(83-97(8)9)244-191(311)138(94-258)248-186(306)133(88-102(18)19)243-189(309)136(91-154(278)279)247-196(316)158(105(22)31-3)252-192(312)139(95-259)249-197(317)159(106(23)32-4)253-193(313)140-52-44-80-257(140)199(319)141-53-45-79-256(141)148(267)93-218-164(284)117-57-66-147(266)221-117)194(314)235-124(61-70-152(274)275)176(296)225-112(47-35-39-74-204)167(287)230-120(56-65-144(209)263)173(293)232-122(59-68-150(270)271)175(295)224-113(48-36-40-75-205)168(288)231-121(58-67-149(268)269)174(294)223-111(46-34-38-73-203)166(286)229-119(55-64-143(208)262)172(292)228-118(54-63-142(207)261)165(285)220-108(25)162(282)219-109(26)163(283)237-134(89-145(210)264)188(308)245-135(90-146(211)265)187(307)227-116(51-43-78-217-202(214)215)171(291)238-129(84-98(10)11)182(302)241-131(86-100(14)15)184(304)242-132(87-101(16)17)185(305)246-137(92-155(280)281)190(310)255-161(110(27)260)198(318)254-160(200(320)321)107(24)33-5/h96-141,156-161,258-260H,29-95,203-206H2,1-28H3,(H2,207,261)(H2,208,262)(H2,209,263)(H2,210,264)(H2,211,265)(H,218,284)(H,219,282)(H,220,285)(H,221,266)(H,222,290)(H,223,294)(H,224,295)(H,225,296)(H,226,300)(H,227,307)(H,228,292)(H,229,286)(H,230,287)(H,231,288)(H,232,293)(H,233,301)(H,234,289)(H,235,314)(H,236,315)(H,237,283)(H,238,291)(H,239,297)(H,240,303)(H,241,302)(H,242,304)(H,243,309)(H,244,311)(H,245,308)(H,246,305)(H,247,316)(H,248,306)(H,249,317)(H,250,298)(H,251,299)(H,252,312)(H,253,313)(H,254,318)(H,255,310)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,278,279)(H,280,281)(H,320,321)(H4,212,213,216)(H4,214,215,217)/t103-,104-,105-,106-,107-,108-,109-,110+,111-,112-,113-,114-,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-,156-,157-,158-,159-,160-,161-/m0/s1
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0.800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from CRF1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM35229
PNG
(3-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-N-met...)
Show SMILES CNCCCN1c2ccccc2CCc2ccccc12
Show InChI InChI=1S/C18H22N2/c1-19-13-6-14-20-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
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0.800n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50199005
PNG
((S)-2-((S)-(2-methoxyphenoxy)(phenyl)methyl)morpho...)
Show SMILES COc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21NO3/c1-20-15-9-5-6-10-16(15)22-18(14-7-3-2-4-8-14)17-13-19-11-12-21-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50199005
PNG
((S)-2-((S)-(2-methoxyphenoxy)(phenyl)methyl)morpho...)
Show SMILES COc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21NO3/c1-20-15-9-5-6-10-16(15)22-18(14-7-3-2-4-8-14)17-13-19-11-12-21-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1
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0.950n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50373031
PNG
(CHEMBL411263)
Show SMILES FCCOc1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H22FNO2S/c20-10-12-22-16-8-4-5-9-18(16)24-19(15-6-2-1-3-7-15)17-14-21-11-13-23-17/h1-9,17,19,21H,10-14H2/t17-,19-/m0/s1
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1n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50302225
PNG
((1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl...)
Show SMILES CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
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1n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50254209
PNG
((2S,3S)-2-[alpha-(2-Methylphenoxy)phenylmethyl]mor...)
Show SMILES Cc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C18H21NO2/c1-14-7-5-6-10-16(14)21-18(15-8-3-2-4-9-15)17-13-19-11-12-20-17/h2-10,17-19H,11-13H2,1H3/t17-,18-/m0/s1
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1.02n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50370475
PNG
(S,S-REBOXETINE)
Show SMILES CCOc1ccccc1O[C@H]([C@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3/t18-,19+/m1/s1
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1.04n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50373028
PNG
(CHEMBL411262)
Show SMILES FCCCOc1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C20H24FNO2S/c21-11-6-13-23-17-9-4-5-10-19(17)25-20(16-7-2-1-3-8-16)18-15-22-12-14-24-18/h1-5,7-10,18,20,22H,6,11-15H2/t18-,20-/m0/s1
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1.21n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128760
PNG
(CHEMBL3628728)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(Br)cc1Br
Show InChI InChI=1S/C20H24Br2N4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
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1.30n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50373029
PNG
(CHEMBL272002)
Show SMILES COC(=O)c1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H21NO4/c1-22-19(21)15-9-5-6-10-16(15)24-18(14-7-3-2-4-8-14)17-13-20-11-12-23-17/h2-10,17-18,20H,11-13H2,1H3/t17-,18-/m0/s1
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1.32n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50373030
PNG
(CHEMBL270099)
Show SMILES COC(=O)c1ccccc1S[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H21NO3S/c1-22-19(21)15-9-5-6-10-17(15)24-18(14-7-3-2-4-8-14)16-13-20-11-12-23-16/h2-10,16,18,20H,11-13H2,1H3/t16-,18-/m0/s1
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1.35n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Vasopressin V1a receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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1.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-LVA from prairie vole vasopressin V1A receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50210954
PNG
((1R,2S,3R,5R)-methyl 3-(3-fluoro-4-methylphenyl)-8...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(C)c(F)c1)N2 |TLB:11:10:19:7.6,THB:2:4:19:7.6|
Show InChI InChI=1S/C16H20FNO2/c1-9-3-4-10(7-13(9)17)12-8-11-5-6-14(18-11)15(12)16(19)20-2/h3-4,7,11-12,14-15,18H,5-6,8H2,1-2H3/t11-,12+,14-,15+/m1/s1
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1.78n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50210953
PNG
((1R,2S,3R,5R)-methyl 3-(4-ethynylphenyl)-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(cc1)C#C)N2 |TLB:11:10:19:7.6,THB:2:4:19:7.6|
Show InChI InChI=1S/C17H19NO2/c1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2/h1,4-7,13-16,18H,8-10H2,2H3/t13-,14+,15-,16+/m1/s1
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1.86n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50210955
PNG
((1R,2S,3R,5R)-methyl 3-(4-iodophenyl)-8-aza-bicycl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2 |TLB:11:10:18:7.6,THB:2:4:18:7.6|
Show InChI InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11-,12+,13-,14+/m1/s1
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1.98n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50373032
PNG
(CHEMBL272003)
Show SMILES CSc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1
Show InChI InChI=1S/C18H21NO2S/c1-22-17-10-6-5-9-15(17)21-18(14-7-3-2-4-8-14)16-13-19-11-12-20-16/h2-10,16,18-19H,11-13H2,1H3/t16-,18-/m0/s1
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2.06n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells


Bioorg Med Chem 16: 783-93 (2008)


Article DOI: 10.1016/j.bmc.2007.10.025
BindingDB Entry DOI: 10.7270/Q2F76DF4
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50323774
PNG
(CHEMBL1214059 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(I)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C19H23FINO2/c1-24-19(23)18-16(13-4-6-14(21)7-5-13)12-15-8-9-17(18)22(15)11-3-2-10-20/h2-7,15-18H,8-12H2,1H3/b3-2+/t15?,16-,17?,18+/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H](R,S)-citalopram HBr from human SERT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50210955
PNG
((1R,2S,3R,5R)-methyl 3-(4-iodophenyl)-8-aza-bicycl...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(I)cc1)N2 |TLB:11:10:18:7.6,THB:2:4:18:7.6|
Show InChI InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/t11-,12+,13-,14+/m1/s1
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2.25n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50210953
PNG
((1R,2S,3R,5R)-methyl 3-(4-ethynylphenyl)-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(cc1)C#C)N2 |TLB:11:10:19:7.6,THB:2:4:19:7.6|
Show InChI InChI=1S/C17H19NO2/c1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2/h1,4-7,13-16,18H,8-10H2,2H3/t13-,14+,15-,16+/m1/s1
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2.26n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50155967
PNG
(4-(2-Bromo-4-isopropyl-phenyl)-8-(butyl-ethyl-amin...)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(cc1Br)C(C)C
Show InChI InChI=1S/C23H31BrN4O/c1-6-8-11-27(7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-10-9-17(15(3)4)13-18(19)24/h9-10,12-13,15H,6-8,11,14H2,1-5H3,(H,26,29)
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2.40n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128783
PNG
(CHEMBL3628740)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)N(C)c12)c1ccc(Br)cc1Br
Show InChI InChI=1S/C21H26Br2N4O/c1-5-7-10-26(6-2)18-11-14(3)24-21-20(18)25(4)19(28)13-27(21)17-9-8-15(22)12-16(17)23/h8-9,11-12H,5-7,10,13H2,1-4H3
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2.40n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128774
PNG
(CHEMBL3628730)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(Cl)cc1Br
Show InChI InChI=1S/C20H24BrClN4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(22)11-15(16)21/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
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2.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128764
PNG
(CHEMBL3628729)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(Br)cc1CC
Show InChI InChI=1S/C22H29BrN4O/c1-5-8-11-26(7-3)19-12-15(4)24-22-21(19)25-20(28)14-27(22)18-10-9-17(23)13-16(18)6-2/h9-10,12-13H,5-8,11,14H2,1-4H3,(H,25,28)
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2.5n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50116105
PNG
(3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dim...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1cnc(cc1C)N(C)C |(-1.91,-13.39,;-3.24,-14.16,;-4.58,-13.4,;-5.91,-14.18,;-7.24,-13.41,;-8.57,-14.19,;-9.91,-13.42,;-5.9,-15.72,;-7.22,-16.49,;-7.23,-18.03,;-8.56,-18.8,;-5.9,-18.8,;-4.55,-18.03,;-3.07,-18.5,;-2.16,-17.24,;-.62,-17.23,;-3.09,-15.99,;-4.56,-16.48,;-2.58,-19.96,;-3.61,-21.11,;-3.13,-22.57,;-1.62,-22.88,;-.59,-21.72,;-1.08,-20.27,;-.06,-19.11,;-1.13,-24.34,;.38,-24.65,;-2.15,-25.5,)|
Show InChI InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
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2.60n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Sodium-dependent dopamine transporter


(Homo sapiens (Human))
BDBM50323775
PNG
(CHEMBL1214060 | N-((E)-4-Fluorobut-2-en-1-yl)-2bet...)
Show SMILES COC(=O)[C@@H]1C2CCC(C[C@@H]1c1ccc(C)cc1)N2C\C=C\CF |r,TLB:11:10:18:6.7,THB:2:4:18:6.7|
Show InChI InChI=1S/C20H26FNO2/c1-14-5-7-15(8-6-14)17-13-16-9-10-18(19(17)20(23)24-2)22(16)12-4-3-11-21/h3-8,16-19H,9-13H2,1-2H3/b4-3+/t16?,17-,18?,19+/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]RTI55 from human DAT


J Med Chem 53: 5549-57 (2010)


Article DOI: 10.1021/jm100269c
BindingDB Entry DOI: 10.7270/Q2KK9CRK
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128775
PNG
(CHEMBL3628731)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(Br)cc1Cl
Show InChI InChI=1S/C20H24BrClN4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
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2.70n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380759
PNG
(CHEMBL2017869)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OCCF)c1
Show InChI InChI=1S/C30H38FN3O6S/c1-41(37,38)33-17-12-25(13-18-33)40-26-8-6-23(28(21-26)39-19-14-31)20-30(36)32-15-10-24(11-16-32)34-27-5-3-2-4-22(27)7-9-29(34)35/h2-6,8,21,24-25H,7,9-20H2,1H3
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2.90n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50116105
PNG
(3-(6-(dimethylamino)-4-methylpyridin-3-yl)-2,5-dim...)
Show SMILES CCCN(CCC)c1cc(C)nc2c(c(C)nn12)-c1cnc(cc1C)N(C)C |(-1.91,-13.39,;-3.24,-14.16,;-4.58,-13.4,;-5.91,-14.18,;-7.24,-13.41,;-8.57,-14.19,;-9.91,-13.42,;-5.9,-15.72,;-7.22,-16.49,;-7.23,-18.03,;-8.56,-18.8,;-5.9,-18.8,;-4.55,-18.03,;-3.07,-18.5,;-2.16,-17.24,;-.62,-17.23,;-3.09,-15.99,;-4.56,-16.48,;-2.58,-19.96,;-3.61,-21.11,;-3.13,-22.57,;-1.62,-22.88,;-.59,-21.72,;-1.08,-20.27,;-.06,-19.11,;-1.13,-24.34,;.38,-24.65,;-2.15,-25.5,)|
Show InChI InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3
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3n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from CRF1 receptor (unknown origin)


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128786
PNG
(CHEMBL3628743)
Show SMILES CCCN(CCC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(cc1Br)C(C)C
Show InChI InChI=1S/C23H31BrN4O/c1-6-10-27(11-7-2)20-12-16(5)25-23-22(20)26-21(29)14-28(23)19-9-8-17(15(3)4)13-18(19)24/h8-9,12-13,15H,6-7,10-11,14H2,1-5H3,(H,26,29)
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3.10n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50254210
PNG
((2S,3S)-2-[alpha-(2-(2-Fluoroethyl)phenoxy)phenylm...)
Show SMILES FCCc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C19H22FNO2/c20-11-10-15-6-4-5-9-17(15)23-19(16-7-2-1-3-8-16)18-14-21-12-13-22-18/h1-9,18-19,21H,10-14H2/t18-,19-/m0/s1
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3.14n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50155974
PNG
(8-(Butyl-ethyl-amino)-4-(2,4-dichloro-phenyl)-6-me...)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C20H24Cl2N4O/c1-4-6-9-25(5-2)17-10-13(3)23-20-19(17)24-18(27)12-26(20)16-8-7-14(21)11-15(16)22/h7-8,10-11H,4-6,9,12H2,1-3H3,(H,24,27)
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3.40n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Corticotropin releasing factor receptor 1


(Homo sapiens (Human))
BDBM50128776
PNG
(CHEMBL3628732)
Show SMILES CCCCN(CC)c1cc(C)nc2N(CC(=O)Nc12)c1ccc(I)cc1C
Show InChI InChI=1S/C21H27IN4O/c1-5-7-10-25(6-2)18-12-15(4)23-21-20(18)24-19(27)13-26(21)17-9-8-16(22)11-14(17)3/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,24,27)
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3.40n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-Tyr0-sauvagine from human CRF1 receptor expressed in HEK293T cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 25: 5111-4 (2015)


BindingDB Entry DOI: 10.7270/Q2XW4MM0
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50210953
PNG
((1R,2S,3R,5R)-methyl 3-(4-ethynylphenyl)-8-aza-bic...)
Show SMILES COC(=O)[C@@H]1[C@H]2CC[C@H](C[C@H]1c1ccc(cc1)C#C)N2 |TLB:11:10:19:7.6,THB:2:4:19:7.6|
Show InChI InChI=1S/C17H19NO2/c1-3-11-4-6-12(7-5-11)14-10-13-8-9-15(18-13)16(14)17(19)20-2/h1,4-7,13-16,18H,8-10H2,2H3/t13-,14+,15-,16+/m1/s1
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3.45n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]citalopram from human SERT expressed in HEK293 cells


Bioorg Med Chem Lett 17: 3044-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.056
BindingDB Entry DOI: 10.7270/Q27D2TTC
More data for this
Ligand-Target Pair
Oxytocin receptor


(Microtus ochrogaster)
BDBM50380758
PNG
(CHEMBL2017867)
Show SMILES CS(=O)(=O)N1CCC(CC1)Oc1ccc(CC(=O)N2CCC(CC2)N2C(=O)CCc3ccccc23)c(OC\C=C\I)c1
Show InChI InChI=1S/C31H38IN3O6S/c1-42(38,39)34-18-13-26(14-19-34)41-27-9-7-24(29(22-27)40-20-4-15-32)21-31(37)33-16-11-25(12-17-33)35-28-6-3-2-5-23(28)8-10-30(35)36/h2-7,9,15,22,25-26H,8,10-14,16-21H2,1H3/b15-4+
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3.60n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [125I]-OVTA from prairie vole Oxytocin receptor after 72 hrs


Bioorg Med Chem 20: 2721-38 (2012)


Article DOI: 10.1016/j.bmc.2012.02.019
BindingDB Entry DOI: 10.7270/Q29K4C7G
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50254211
PNG
((2S,3S)-2-[alpha-(2-(3-Fluoropropyl)phenoxy)phenyl...)
Show SMILES FCCCc1ccccc1O[C@H]([C@@H]1CNCCO1)c1ccccc1 |r|
Show InChI InChI=1S/C20H24FNO2/c21-12-6-10-16-7-4-5-11-18(16)24-20(17-8-2-1-3-9-17)19-15-22-13-14-23-19/h1-5,7-9,11,19-20,22H,6,10,12-15H2/t19-,20-/m0/s1
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3.68n/an/an/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Displacement of [3H]nisoxetine from human NET receptor expressed in HEK293 cells


J Med Chem 52: 62-73 (2009)


Article DOI: 10.1021/jm800817h
BindingDB Entry DOI: 10.7270/Q2CN74TN
More data for this
Ligand-Target Pair
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