Found 2513 hits with Last Name = 'smith' and Initial = 'ab' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50370582
(CHEMBL1791306)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >0.0700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 2 |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
Mu-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50085050
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.467 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Clinical Research Institute of Montr£al
Curated by ChEMBL
| Assay Description
Binding affinity was determined by displacement of [3H]- DSLET at Opioid receptor delta 1 in rat brain membrane homogenates |
J Med Chem 43: 551-9 (2000)
BindingDB Entry DOI: 10.7270/Q2WQ04H9 |
More data for this
Ligand-Target Pair | |
Delta-type opioid receptor
(Rattus norvegicus (rat)) | BDBM50085050
(CHEMBL152690 | H-Dmt-c [-D-Orn-2-Nal-D-Pro-Gly-])Show SMILES Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCCNC(=O)CNC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC1=O Show InChI InChI=1S/C36H44N6O6/c1-21-15-26(43)16-22(2)27(21)19-28(37)33(45)40-29-9-5-13-38-32(44)20-39-35(47)31-10-6-14-42(31)36(48)30(41-34(29)46)18-23-11-12-24-7-3-4-8-25(24)17-23/h3-4,7-8,11-12,15-17,28-31,43H,5-6,9-10,13-14,18-20,37H2,1-2H3,(H,38,44)(H,39,47)(H,40,45)(H,41,46)/t28-,29+,30-,31+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 0.476 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Clinical Research Institute of Montr£al
Curated by ChEMBL
| Assay Description
Binding affinity was determined by displacement of [3H]- DAMGO at Opioid receptor mu 1 in rat brain membrane homogenates |
J Med Chem 43: 551-9 (2000)
BindingDB Entry DOI: 10.7270/Q2WQ04H9 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474384
(CHEMBL2113364)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)CCc2c1 |r,wU:15.13,wD:18.20,(23.3,.02,;-6.64,-.16,;-5.58,-.78,;-6.64,-1.39,;-5.57,.45,;-4.24,-1.55,;-2.91,-.78,;-2.91,.78,;-1.53,1.57,;,.78,;.8,1.73,;2.31,1.43,;3.02,,;4.56,.01,;5.33,1.34,;6.87,1.35,;7.63,2.69,;9.17,2.69,;9.95,1.36,;9.18,.02,;7.64,.02,;11.49,1.36,;12.26,.02,;11.64,-1.04,;13.8,.03,;14.57,-1.31,;16.11,-1.31,;16.88,.03,;18.42,.03,;19.19,-1.3,;20.42,-1.3,;18.43,-2.64,;16.89,-2.64,;2.29,-1.45,;.76,-1.7,;,-.78,;-1.53,-1.57,)| Show InChI InChI=1S/C28H35FN2O4S.ClH/c1-36(33,34)35-27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;/t22-,26-; | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.794 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50370578
(CHEMBL1791304)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)51(29-43-18-8-5-9-19-43)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-66(104)52(30-44-33-81-47-21-11-10-20-46(44)47)87-65(103)50(28-42-16-6-4-7-17-42)86-67(105)53(31-45-34-79-26-27-80-45)88-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,104)(H,85,109)(H,86,105)(H,87,103)(H,88,106)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50+,51-,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 2 |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50370577
(CHEMBL1791312)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)53(31-45-34-79-26-27-80-45)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-67(105)52(30-44-33-81-47-21-11-10-20-46(44)47)88-66(104)51(29-43-18-8-5-9-19-43)86-65(103)50(28-42-16-6-4-7-17-42)87-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50-,51+,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 2 |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474396
(CHEMBL2113356)Show SMILES Cl.COc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)cc1 |r,wU:12.10,wD:15.14,(24.07,.02,;21.35,-2.37,;20.73,-1.3,;19.19,-1.3,;18.42,.03,;16.88,.03,;16.11,-1.31,;14.57,-1.31,;13.8,.03,;12.26,.02,;11.64,-1.04,;11.49,1.36,;9.95,1.36,;9.18,.02,;7.64,.02,;6.87,1.35,;5.33,1.34,;4.56,.01,;3.02,,;2.31,1.43,;.8,1.73,;,.78,;-1.53,1.57,;-2.91,.78,;-2.91,-.78,;-4.24,-1.55,;-5.58,-.78,;-6.64,-.16,;-6.64,-1.39,;-5.57,.45,;-1.53,-1.57,;,-.78,;.76,-1.7,;2.29,-1.45,;7.63,2.69,;9.17,2.69,;16.89,-2.64,;18.43,-2.64,)| Show InChI InChI=1S/C29H38N2O5S.ClH/c1-35-27-11-5-22(6-12-27)7-14-29(32)30-26-9-3-23(4-10-26)15-18-31-19-16-24-8-13-28(36-37(2,33)34)21-25(24)17-20-31;/h5-8,11-14,21,23,26H,3-4,9-10,15-20H2,1-2H3,(H,30,32);1H/b14-7+;/t23-,26-; | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474398
(CHEMBL2368629)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)CCc2c1 |r,wU:17.19,wD:14.12,(18.31,,;-11.73,1.48,;-10.96,.14,;-12.29,-.63,;-10.19,-1.19,;-9.62,.91,;-9.62,2.45,;-8.29,3.22,;-6.96,2.45,;-5.75,3.41,;-4.25,3.07,;-3.58,1.68,;-2.04,1.68,;-1.27,.35,;.27,.35,;1.04,-.98,;2.58,-.98,;3.35,.35,;2.58,1.68,;1.04,1.68,;4.89,.35,;5.66,-.98,;4.89,-2.32,;7.2,-.98,;7.97,-2.32,;9.51,-2.32,;10.28,-3.65,;11.82,-3.65,;12.59,-2.32,;14.13,-2.32,;11.82,-.98,;10.28,-.98,;-4.25,.3,;-5.75,-.05,;-6.96,.91,;-8.29,.14,)| Show InChI InChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;/t22-,26-; | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474406
(CHEMBL3084598)Show SMILES Cl.Cc1ccc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:15.15,wD:18.19,(14.83,,;10.65,-6.18,;9.88,-4.85,;8.34,-4.85,;7.57,-3.51,;8.34,-2.18,;7.57,-.85,;8.34,.49,;9.88,.49,;10.65,-.85,;9.88,-2.18,;10.65,-3.51,;6.03,-.85,;5.26,-2.18,;5.26,.49,;3.72,.49,;2.95,-.85,;1.41,-.85,;.64,.49,;-.9,.49,;-1.67,1.82,;-3.21,1.82,;-3.88,3.21,;-5.38,3.55,;-6.58,2.59,;-7.92,3.36,;-9.25,2.59,;-9.25,1.05,;-10.58,.28,;-11.92,1.05,;-11.15,2.38,;-13.25,1.82,;-12.69,-.28,;-7.92,.28,;-6.58,1.05,;-5.38,.09,;-3.88,.43,;1.41,1.82,;2.95,1.82,)| Show InChI InChI=1S/C30H37N3O4S.ClH/c1-21-6-13-27-28(4-3-5-29(27)31-21)30(34)32-25-10-7-22(8-11-25)14-17-33-18-15-23-9-12-26(37-38(2,35)36)20-24(23)16-19-33;/h3-6,9,12-13,20,22,25H,7-8,10-11,14-19H2,1-2H3,(H,32,34);1H/t22-,25-; | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474412
(CHEMBL2368622)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3cccc(F)c3)CCc2c1 |r,wU:18.20,wD:15.13,(17.26,,;-11.03,.56,;-11.8,-.77,;-13.13,-0,;-12.57,-2.11,;-10.46,-1.54,;-9.13,-.77,;-9.13,.77,;-7.8,1.54,;-6.46,.77,;-5.26,1.73,;-3.76,1.38,;-3.09,-0,;-1.55,-0,;-.78,-1.34,;.76,-1.34,;1.53,-2.67,;3.07,-2.67,;3.84,-1.34,;3.07,-0,;1.53,-0,;5.38,-1.34,;6.15,-0,;5.38,1.33,;7.69,-0,;8.46,1.33,;10,1.33,;10.77,-0,;12.31,-0,;13.08,1.33,;12.31,2.66,;13.08,4,;10.77,2.66,;-3.76,-1.39,;-5.26,-1.73,;-6.46,-.77,;-7.8,-1.54,)| Show InChI InChI=1S/C28H35FN2O4S.ClH/c1-36(33,34)35-27-11-8-23-14-17-31(18-15-24(23)20-27)16-13-21-5-9-26(10-6-21)30-28(32)12-7-22-3-2-4-25(29)19-22;/h2-4,7-8,11-12,19-21,26H,5-6,9-10,13-18H2,1H3,(H,30,32);1H/b12-7+;/t21-,26-; | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474403
(CHEMBL2368633)Show SMILES Cl.COc1ccccc1\C=C\C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:17.17,wD:14.13,(17.12,,;8.32,.14,;9.86,.14,;10.63,-1.19,;12.17,-1.19,;12.94,-2.53,;12.17,-3.86,;10.63,-3.86,;9.86,-2.53,;8.32,-2.53,;7.55,-1.19,;6.01,-1.19,;5.24,-2.53,;5.24,.14,;3.7,.14,;2.93,1.47,;1.39,1.47,;.62,.14,;-.92,.14,;-1.69,1.47,;-3.23,1.47,;-3.9,2.86,;-5.4,3.2,;-6.61,2.24,;-7.94,3.01,;-9.27,2.24,;-9.27,.7,;-10.61,-.07,;-11.94,.7,;-11.17,2.04,;-13.28,1.47,;-12.71,-.63,;-7.94,-.07,;-6.61,.7,;-5.4,-.26,;-3.9,.09,;1.39,-1.19,;2.93,-1.19,)| Show InChI InChI=1S/C29H38N2O5S.ClH/c1-35-28-6-4-3-5-24(28)10-14-29(32)30-26-11-7-22(8-12-26)15-18-31-19-16-23-9-13-27(36-37(2,33)34)21-25(23)17-20-31;/h3-6,9-10,13-14,21-22,26H,7-8,11-12,15-20H2,1-2H3,(H,30,32);1H/b14-10+;/t22-,26-; | PDB
UniProtKB/SwissProt
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474395
(CHEMBL2368626)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccccc3F)CCc2c1 |r,wU:14.12,wD:17.19,(16.9,,;-11.6,1.4,;-10.83,.07,;-12.16,-.7,;-10.06,-1.27,;-9.49,.84,;-9.49,2.38,;-8.16,3.15,;-6.83,2.38,;-5.62,3.34,;-4.12,3,;-3.45,1.61,;-1.91,1.61,;-1.14,.27,;.4,.27,;1.17,1.61,;2.71,1.61,;3.48,.27,;2.71,-1.06,;1.17,-1.06,;5.02,.27,;5.79,-1.06,;5.02,-2.39,;7.33,-1.06,;8.1,-2.39,;9.64,-2.39,;10.41,-3.73,;11.95,-3.73,;12.72,-2.39,;11.95,-1.06,;10.41,-1.06,;9.64,.27,;-4.12,.22,;-5.62,-.12,;-6.83,.84,;-8.16,.07,)| Show InChI InChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)26-12-8-22-15-18-31(19-16-24(22)20-26)17-14-21-6-10-25(11-7-21)30-28(32)13-9-23-4-2-3-5-27(23)29;/h2-5,8-9,12-13,20-21,25H,6-7,10-11,14-19H2,1H3,(H,30,32);1H/b13-9+;/t21-,25-; | PDB
UniProtKB/SwissProt
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474399
(CHEMBL2368625)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccccc3F)CCc2c1 |r,wU:15.13,wD:18.20,(17.35,,;-10.94,2.04,;-11.71,.71,;-13.05,1.48,;-12.48,-.63,;-10.38,-.06,;-9.04,.71,;-9.04,2.25,;-7.71,3.02,;-6.38,2.25,;-5.17,3.21,;-3.67,2.87,;-3,1.48,;-1.46,1.48,;-.69,.14,;.85,.14,;1.62,1.48,;3.16,1.48,;3.93,.14,;3.16,-1.19,;1.62,-1.19,;5.47,.14,;6.24,-1.19,;5.47,-2.52,;7.78,-1.19,;8.55,-2.52,;10.09,-2.52,;10.86,-3.86,;12.4,-3.86,;13.17,-2.52,;12.4,-1.19,;10.86,-1.19,;10.09,.14,;-3.67,.09,;-5.17,-.25,;-6.38,.71,;-7.71,-.06,)| Show InChI InChI=1S/C28H35FN2O4S.ClH/c1-36(33,34)35-26-12-8-22-15-18-31(19-16-24(22)20-26)17-14-21-6-10-25(11-7-21)30-28(32)13-9-23-4-2-3-5-27(23)29;/h2-5,8-9,12-13,20-21,25H,6-7,10-11,14-19H2,1H3,(H,30,32);1H/b13-9+;/t21-,25-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474389
(CHEMBL3084597)Show SMILES Cl.Cc1ncc(o1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:16.16,wD:19.20,(17.49,,;13.31,-5.65,;11.9,-5.02,;10.57,-5.79,;9.43,-4.76,;10.05,-3.36,;11.58,-3.52,;9.28,-2.02,;10.05,-.69,;9.28,.64,;7.74,.64,;6.97,-.69,;7.74,-2.02,;5.43,-.69,;4.66,-2.02,;4.66,.64,;3.12,.64,;2.35,-.69,;.81,-.69,;.04,.64,;-1.5,.64,;-2.27,1.98,;-3.81,1.98,;-4.48,3.37,;-5.98,3.71,;-7.18,2.75,;-8.52,3.52,;-9.85,2.75,;-9.85,1.21,;-11.18,.44,;-12.52,1.21,;-11.75,2.54,;-13.85,1.98,;-13.29,-.13,;-8.52,.44,;-7.18,1.21,;-5.98,.25,;-4.48,.59,;.81,1.98,;2.35,1.98,)| Show InChI InChI=1S/C30H37N3O5S.ClH/c1-21-31-20-29(37-21)25-4-3-5-26(18-25)30(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-; | PDB
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| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474410
(CHEMBL2368620)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccccc3C#N)CCc2c1 |r,wU:14.12,wD:17.19,(21.76,-1.31,;-5.31,-2.17,;-4.24,-1.55,;-4.24,-2.79,;-5.31,-.94,;-2.91,-.78,;-2.91,.78,;-1.53,1.57,;,.78,;.8,1.73,;2.31,1.43,;3.02,,;4.56,.01,;5.33,1.34,;6.87,1.35,;7.63,2.69,;9.17,2.69,;9.95,1.36,;9.18,.02,;7.64,.02,;11.49,1.36,;12.26,.02,;11.64,-1.04,;13.8,.03,;14.57,-1.31,;16.11,-1.31,;16.88,.03,;18.42,.03,;19.19,-1.3,;18.43,-2.64,;16.89,-2.64,;16.12,-3.98,;15.5,-5.04,;2.29,-1.45,;.76,-1.7,;,-.78,;-1.53,-1.57,)| Show InChI InChI=1S/C29H35N3O3S.ClH/c1-36(34,35)28-12-8-24-15-18-32(19-16-25(24)20-28)17-14-22-6-10-27(11-7-22)31-29(33)13-9-23-4-2-3-5-26(23)21-30;/h2-5,8-9,12-13,20,22,27H,6-7,10-11,14-19H2,1H3,(H,31,33);1H/b13-9+;/t22-,27-; | PDB
UniProtKB/SwissProt
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474393
(CHEMBL2368623)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3cccc(F)c3)CCc2c1 |r,wU:17.19,wD:14.12,(16.81,,;-11.68,-.12,;-10.91,-1.46,;-12.25,-2.23,;-10.14,-2.79,;-9.58,-.69,;-9.58,.85,;-8.25,1.62,;-6.91,.85,;-5.71,1.81,;-4.21,1.47,;-3.54,.08,;-2,.08,;-1.23,-1.25,;.31,-1.25,;1.08,-2.58,;2.62,-2.58,;3.39,-1.25,;2.62,.08,;1.08,.08,;4.93,-1.25,;5.7,.08,;4.93,1.42,;7.24,.08,;8.01,1.42,;9.55,1.42,;10.32,.08,;11.86,.08,;12.63,1.42,;11.86,2.75,;12.63,4.08,;10.32,2.75,;-4.21,-1.3,;-5.71,-1.65,;-6.91,-.69,;-8.25,-1.46,)| Show InChI InChI=1S/C28H35FN2O3S.ClH/c1-35(33,34)27-11-8-23-14-17-31(18-15-24(23)20-27)16-13-21-5-9-26(10-6-21)30-28(32)12-7-22-3-2-4-25(29)19-22;/h2-4,7-8,11-12,19-21,26H,5-6,9-10,13-18H2,1H3,(H,30,32);1H/b12-7+;/t21-,26-; | PDB
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| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474392
(CHEMBL3084601)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc(c3)-c3ncccn3)CCc2c1 |r,wU:18.20,wD:15.13,(16.59,,;-11.7,.29,;-12.47,-1.05,;-13.8,-.28,;-13.24,-2.38,;-11.13,-1.82,;-9.8,-1.05,;-9.8,.49,;-8.47,1.26,;-7.13,.49,;-5.93,1.45,;-4.43,1.11,;-3.76,-.28,;-2.22,-.28,;-1.45,-1.61,;.09,-1.61,;.86,-2.94,;2.4,-2.94,;3.17,-1.61,;2.4,-.28,;.86,-.28,;4.71,-1.61,;5.48,-.28,;4.71,1.06,;7.02,-.28,;7.79,-1.61,;9.33,-1.61,;10.1,-.28,;9.33,1.06,;7.79,1.06,;10.1,2.39,;9.33,3.72,;10.1,5.06,;11.64,5.06,;12.41,3.72,;11.64,2.39,;-4.43,-1.66,;-5.93,-2.01,;-7.13,-1.05,;-8.47,-1.82,)| Show InChI InChI=1S/C30H36N4O4S.ClH/c1-39(36,37)38-28-11-8-23-13-18-34(19-14-24(23)21-28)17-12-22-6-9-27(10-7-22)33-30(35)26-5-2-4-25(20-26)29-31-15-3-16-32-29;/h2-5,8,11,15-16,20-22,27H,6-7,9-10,12-14,17-19H2,1H3,(H,33,35);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474404
(CHEMBL2368627)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3cc(F)cc(F)c3)CCc2c1 |r,wU:17.19,wD:14.12,(16.46,,;-12.04,-.09,;-11.27,-1.42,;-12.6,-2.19,;-10.5,-2.76,;-9.93,-.65,;-9.93,.89,;-8.6,1.66,;-7.26,.89,;-6.06,1.85,;-4.56,1.51,;-3.89,.12,;-2.35,.12,;-1.58,-1.22,;-.04,-1.22,;.73,-2.55,;2.27,-2.55,;3.04,-1.22,;2.27,.12,;.73,.12,;4.58,-1.22,;5.35,.12,;4.58,1.45,;6.89,.12,;7.66,1.45,;9.2,1.45,;9.97,2.79,;11.51,2.79,;12.28,4.12,;12.28,1.45,;11.51,.12,;12.28,-1.22,;9.97,.12,;-4.56,-1.27,;-6.06,-1.61,;-7.26,-.65,;-8.6,-1.42,)| Show InChI InChI=1S/C28H34F2N2O3S.ClH/c1-36(34,35)27-8-5-22-11-14-32(15-12-23(22)18-27)13-10-20-2-6-26(7-3-20)31-28(33)9-4-21-16-24(29)19-25(30)17-21;/h4-5,8-9,16-20,26H,2-3,6-7,10-15H2,1H3,(H,31,33);1H/b9-4+;/t20-,26-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474388
(CHEMBL3084625)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4ncccc34)CCc2c1 |r,wU:15.13,wD:18.20,(9.19,,;-2.22,-10.86,;-.88,-11.63,;-1.65,-12.96,;.45,-12.4,;-.11,-10.3,;-.88,-8.96,;-2.42,-8.96,;-3.19,-7.63,;-2.42,-6.3,;-3.38,-5.09,;-3.04,-3.59,;-1.65,-2.92,;-1.65,-1.38,;-.32,-.61,;-.32,.93,;-1.65,1.7,;-1.65,3.24,;-.32,4.01,;1.01,3.24,;1.01,1.7,;-.32,5.55,;1.01,6.32,;2.35,5.55,;1.01,7.86,;-.32,8.63,;-.32,10.17,;1.01,10.94,;2.35,10.17,;3.68,10.94,;5.01,10.17,;5.01,8.63,;3.68,7.86,;2.35,8.63,;-.27,-3.59,;.08,-5.09,;-.88,-6.3,;-.11,-7.63,)| Show InChI InChI=1S/C29H35N3O4S.ClH/c1-37(34,35)36-25-12-9-22-14-18-32(19-15-23(22)20-25)17-13-21-7-10-24(11-8-21)31-29(33)27-4-2-6-28-26(27)5-3-16-30-28;/h2-6,9,12,16,20-21,24H,7-8,10-11,13-15,17-19H2,1H3,(H,31,33);1H/t21-,24-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474413
(CHEMBL3084626)Show SMILES Cl.Cc1cc(on1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:16.16,wD:19.20,(16.16,,;10.48,-7.28,;10.64,-5.75,;9.5,-4.72,;10.13,-3.31,;11.66,-3.47,;11.98,-4.98,;9.36,-1.98,;10.13,-.65,;9.36,.69,;7.82,.69,;7.05,-.65,;7.82,-1.98,;5.51,-.65,;4.74,-1.98,;4.74,.69,;3.2,.69,;2.43,-.65,;.89,-.65,;.12,.69,;-1.42,.69,;-2.19,2.02,;-3.73,2.02,;-4.4,3.41,;-5.9,3.75,;-7.11,2.79,;-8.44,3.56,;-9.77,2.79,;-9.77,1.25,;-11.11,.48,;-12.44,1.25,;-11.67,2.59,;-13.78,2.02,;-13.21,-.08,;-8.44,.48,;-7.11,1.25,;-5.9,.29,;-4.4,.63,;.89,2.02,;2.43,2.02,)| Show InChI InChI=1S/C30H37N3O5S.ClH/c1-21-18-29(37-32-21)25-4-3-5-26(19-25)30(34)31-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)20-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474401
(CHEMBL2368618)Show SMILES Cl.COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(OS(C)(=O)=O)cc4CC3)CC2)c1 |r,wU:16.15,wD:13.11,(16.93,,;11.98,5.19,;12.75,3.85,;11.98,2.52,;12.75,1.19,;11.98,-.15,;10.44,-.15,;9.67,1.19,;8.13,1.19,;7.36,-.15,;5.82,-.15,;5.05,1.19,;5.05,-1.48,;3.51,-1.48,;2.74,-.15,;1.2,-.15,;.43,-1.48,;-1.11,-1.48,;-1.88,-.15,;-3.42,-.15,;-4.09,1.24,;-5.59,1.58,;-6.79,.62,;-8.13,1.39,;-9.46,.62,;-9.46,-.92,;-10.8,-1.69,;-12.13,-.92,;-11.36,.42,;-13.46,-.15,;-12.9,-2.25,;-8.13,-1.69,;-6.79,-.92,;-5.59,-1.88,;-4.09,-1.54,;1.2,-2.82,;2.74,-2.82,;10.44,2.52,)| Show InChI InChI=1S/C29H38N2O5S.ClH/c1-35-27-5-3-4-23(20-27)8-13-29(32)30-26-10-6-22(7-11-26)14-17-31-18-15-24-9-12-28(36-37(2,33)34)21-25(24)16-19-31;/h3-5,8-9,12-13,20-22,26H,6-7,10-11,14-19H2,1-2H3,(H,30,32);1H/b13-8+;/t22-,26-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474414
(CHEMBL2368617)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(cc3)C#N)CCc2c1 |r,wU:17.19,wD:14.12,(19.41,,;-10.62,-4.24,;-11.39,-2.9,;-12.73,-3.67,;-12.16,-1.57,;-10.06,-2.13,;-10.06,-.59,;-8.73,.18,;-7.39,-.59,;-6.19,.37,;-4.69,.02,;-4.02,-1.36,;-2.48,-1.36,;-1.71,-.03,;-.17,-.03,;.6,-1.36,;2.14,-1.36,;2.91,-.03,;2.14,1.3,;.6,1.3,;4.45,-.03,;5.22,1.3,;4.45,2.64,;6.76,1.3,;7.53,2.64,;9.07,2.64,;9.84,3.97,;11.38,3.97,;12.15,2.64,;11.38,1.3,;9.84,1.3,;13.69,2.64,;15.23,2.64,;-4.69,-2.75,;-6.19,-3.09,;-7.39,-2.13,;-8.73,-2.9,)| Show InChI InChI=1S/C29H35N3O3S.ClH/c1-36(34,35)28-12-9-25-15-18-32(19-16-26(25)20-28)17-14-23-6-10-27(11-7-23)31-29(33)13-8-22-2-4-24(21-30)5-3-22;/h2-5,8-9,12-13,20,23,27H,6-7,10-11,14-19H2,1H3,(H,31,33);1H/b13-8+;/t23-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474407
(CHEMBL2368624)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3cccc(c3)C#N)CCc2c1 |r,wU:17.19,wD:14.12,(22.54,-1.31,;-5.31,-2.17,;-4.24,-1.55,;-4.24,-2.79,;-5.31,-.94,;-2.91,-.78,;-2.91,.78,;-1.53,1.57,;,.78,;.8,1.73,;2.31,1.43,;3.02,,;4.56,.01,;5.33,1.34,;6.87,1.35,;7.64,.02,;9.18,.02,;9.95,1.36,;9.17,2.69,;7.63,2.69,;11.49,1.36,;12.26,.02,;11.64,-1.04,;13.8,.03,;14.57,-1.31,;16.11,-1.31,;16.88,.03,;18.42,.03,;19.19,-1.3,;18.43,-2.64,;16.89,-2.64,;19.2,-3.97,;19.82,-5.03,;2.29,-1.45,;.76,-1.7,;,-.78,;-1.53,-1.57,)| Show InChI InChI=1S/C29H35N3O3S.ClH/c1-36(34,35)28-11-8-25-14-17-32(18-15-26(25)20-28)16-13-22-5-9-27(10-6-22)31-29(33)12-7-23-3-2-4-24(19-23)21-30;/h2-4,7-8,11-12,19-20,22,27H,5-6,9-10,13-18H2,1H3,(H,31,33);1H/b12-7+;/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474390
(CHEMBL3084624)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4ccccc34)CCc2c1 |r,wU:18.20,wD:15.13,(9.19,,;-2.22,-10.86,;-.88,-11.63,;-1.65,-12.96,;.45,-12.4,;-.11,-10.3,;-.88,-8.96,;-2.42,-8.96,;-3.19,-7.63,;-2.42,-6.3,;-3.38,-5.09,;-3.04,-3.59,;-1.65,-2.92,;-1.65,-1.38,;-.32,-.61,;-.32,.93,;1.01,1.7,;1.01,3.24,;-.32,4.01,;-1.65,3.24,;-1.65,1.7,;-.32,5.55,;1.01,6.32,;2.35,5.55,;1.01,7.86,;-.32,8.63,;-.32,10.17,;1.01,10.94,;2.35,10.17,;3.68,10.94,;5.01,10.17,;5.01,8.63,;3.68,7.86,;2.35,8.63,;-.27,-3.59,;.08,-5.09,;-.88,-6.3,;-.11,-7.63,)| Show InChI InChI=1S/C30H36N2O4S.ClH/c1-37(34,35)36-27-14-11-23-16-19-32(20-17-25(23)21-27)18-15-22-9-12-26(13-10-22)31-30(33)29-8-4-6-24-5-2-3-7-28(24)29;/h2-8,11,14,21-22,26H,9-10,12-13,15-20H2,1H3,(H,31,33);1H/t22-,26-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474400
(CHEMBL2368619)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3c(F)cccc3F)CCc2c1 |r,wU:14.12,wD:17.19,(16.63,,;-11.86,1.54,;-11.09,.21,;-12.43,-.56,;-10.32,-1.13,;-9.76,.98,;-9.76,2.52,;-8.43,3.29,;-7.09,2.52,;-5.89,3.48,;-4.39,3.14,;-3.72,1.75,;-2.18,1.75,;-1.41,.41,;.13,.41,;.9,1.75,;2.44,1.75,;3.21,.41,;2.44,-.92,;.9,-.92,;4.75,.41,;5.52,-.92,;4.75,-2.25,;7.06,-.92,;7.83,-2.25,;9.37,-2.25,;10.14,-.92,;9.37,.41,;11.68,-.92,;12.45,-2.25,;11.68,-3.59,;10.14,-3.59,;9.37,-4.92,;-4.39,.36,;-5.89,.02,;-7.09,.98,;-8.43,.21,)| Show InChI InChI=1S/C28H34F2N2O3S.ClH/c1-36(34,35)24-10-7-21-14-17-32(18-15-22(21)19-24)16-13-20-5-8-23(9-6-20)31-28(33)12-11-25-26(29)3-2-4-27(25)30;/h2-4,7,10-12,19-20,23H,5-6,8-9,13-18H2,1H3,(H,31,33);1H/b12-11+;/t20-,23-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474408
(CHEMBL3084613)Show SMILES Cl.Cc1nc(no1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:16.16,wD:19.20,(16.16,,;10.48,-7.28,;10.64,-5.75,;9.5,-4.72,;10.13,-3.31,;11.66,-3.47,;11.98,-4.98,;9.36,-1.98,;10.13,-.65,;9.36,.69,;7.82,.69,;7.05,-.65,;7.82,-1.98,;5.51,-.65,;4.74,-1.98,;4.74,.69,;3.2,.69,;2.43,-.65,;.89,-.65,;.12,.69,;-1.42,.69,;-2.19,2.02,;-3.73,2.02,;-4.4,3.41,;-5.9,3.75,;-7.11,2.79,;-8.44,3.56,;-9.77,2.79,;-9.77,1.25,;-11.11,.48,;-12.44,1.25,;-11.67,2.59,;-13.78,2.02,;-13.21,-.08,;-8.44,.48,;-7.11,1.25,;-5.9,.29,;-4.4,.63,;.89,2.02,;2.43,2.02,)| Show InChI InChI=1S/C29H36N4O5S.ClH/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38-39(2,35)36)19-23(22)14-17-33;/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H/t21-,26-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474397
(CHEMBL3084629)Show SMILES Cl.Cc1cnc(o1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:16.16,wD:19.20,(16.16,,;10.48,-7.28,;10.64,-5.75,;11.98,-4.98,;11.66,-3.47,;10.13,-3.31,;9.5,-4.72,;9.36,-1.98,;10.13,-.65,;9.36,.69,;7.82,.69,;7.05,-.65,;7.82,-1.98,;5.51,-.65,;4.74,-1.98,;4.74,.69,;3.2,.69,;2.43,-.65,;.89,-.65,;.12,.69,;-1.42,.69,;-2.19,2.02,;-3.73,2.02,;-4.4,3.41,;-5.9,3.75,;-7.11,2.79,;-8.44,3.56,;-9.77,2.79,;-9.77,1.25,;-11.11,.48,;-12.44,1.25,;-11.67,2.59,;-13.78,2.02,;-13.21,-.08,;-8.44,.48,;-7.11,1.25,;-5.9,.29,;-4.4,.63,;.89,2.02,;2.43,2.02,)| Show InChI InChI=1S/C30H37N3O5S.ClH/c1-21-20-31-30(37-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474386
(CHEMBL3084605)Show SMILES Cl.Cn1nccc1-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:19.20,wD:16.16,(16.38,,;12.2,.41,;11.17,-.73,;11.49,-2.24,;10.15,-3.01,;9.01,-1.98,;9.64,-.57,;8.87,.76,;9.64,2.1,;8.87,3.43,;7.33,3.43,;6.56,2.1,;7.33,.76,;5.02,2.1,;4.25,3.43,;4.25,.76,;2.71,.76,;1.94,2.1,;.4,2.1,;-.37,.76,;-1.91,.76,;-2.68,-.57,;-4.22,-.57,;-4.89,.82,;-6.39,1.16,;-7.6,.2,;-8.93,.97,;-10.27,.2,;-10.27,-1.34,;-8.93,-2.11,;-7.6,-1.34,;-6.39,-2.3,;-4.89,-1.96,;-11.6,-2.11,;-10.83,-3.45,;-12.93,-2.88,;-12.37,-.78,;.4,-.57,;1.94,-.57,)| Show InChI InChI=1S/C30H38N4O3S.ClH/c1-33-29(12-16-31-33)25-4-3-5-26(20-25)30(35)32-27-9-6-22(7-10-27)13-17-34-18-14-23-8-11-28(38(2,36)37)21-24(23)15-19-34;/h3-5,8,11-12,16,20-22,27H,6-7,9-10,13-15,17-19H2,1-2H3,(H,32,35);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474409
(CHEMBL3084612)Show SMILES Cl.Cc1coc(n1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(OS(C)(=O)=O)cc3CC2)CC1 |r,wU:16.16,wD:19.20,(16.16,,;10.48,-7.28,;10.64,-5.75,;11.98,-4.98,;11.66,-3.47,;10.13,-3.31,;9.5,-4.72,;9.36,-1.98,;10.13,-.65,;9.36,.69,;7.82,.69,;7.05,-.65,;7.82,-1.98,;5.51,-.65,;4.74,-1.98,;4.74,.69,;3.2,.69,;2.43,-.65,;.89,-.65,;.12,.69,;-1.42,.69,;-2.19,2.02,;-3.73,2.02,;-4.4,3.41,;-5.9,3.75,;-7.11,2.79,;-8.44,3.56,;-9.77,2.79,;-9.77,1.25,;-11.11,.48,;-12.44,1.25,;-11.67,2.59,;-13.78,2.02,;-13.21,-.08,;-8.44,.48,;-7.11,1.25,;-5.9,.29,;-4.4,.63,;.89,2.02,;2.43,2.02,)| Show InChI InChI=1S/C30H37N3O5S.ClH/c1-21-20-37-30(31-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38-39(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218409
(CHEMBL87600)Show SMILES COc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:12.11,wD:15.15,(30.92,-20.53,;29.38,-20.54,;28.59,-19.19,;29.36,-17.86,;28.59,-16.53,;27.05,-16.53,;26.28,-17.86,;24.73,-17.86,;23.96,-16.53,;22.42,-16.52,;21.64,-17.85,;21.66,-15.17,;20.12,-15.17,;19.35,-16.5,;17.8,-16.5,;17.03,-15.17,;15.49,-15.15,;14.73,-13.82,;13.19,-13.8,;12.51,-12.41,;11.02,-12.07,;9.83,-13.03,;8.5,-12.26,;7.16,-13.03,;7.16,-14.57,;8.5,-15.34,;9.83,-14.57,;11.02,-15.52,;12.51,-15.17,;5.82,-15.34,;4.46,-16.11,;17.8,-13.82,;19.35,-13.82,;27.05,-19.19,)| Show InChI InChI=1S/C29H35N3O2/c1-34-28-4-2-3-23(20-28)8-12-29(33)31-27-10-6-22(7-11-27)13-16-32-17-14-25-9-5-24(21-30)19-26(25)15-18-32/h2-5,8-9,12,19-20,22,27H,6-7,10-11,13-18H2,1H3,(H,31,33)/b12-8+/t22-,27- | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474391
(CHEMBL3084596)Show SMILES Cl.CS(=O)(=O)Oc1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc(c3)-n3cccc3)CCc2c1 |r,wU:18.20,wD:15.13,(16.43,,;-11.4,2.39,;-12.17,1.06,;-13.5,1.83,;-12.94,-.27,;-10.83,.29,;-9.5,1.06,;-9.5,2.6,;-8.17,3.37,;-6.83,2.6,;-5.63,3.56,;-4.13,3.22,;-3.46,1.83,;-1.92,1.83,;-1.15,.5,;.39,.5,;1.16,-.84,;2.7,-.84,;3.47,.5,;2.7,1.83,;1.16,1.83,;5.01,.5,;5.78,-.84,;5.01,-2.17,;7.32,-.84,;8.09,.5,;9.63,.5,;10.4,-.84,;9.63,-2.17,;8.09,-2.17,;10.4,-3.5,;9.78,-4.91,;10.92,-5.94,;12.25,-5.17,;11.93,-3.67,;-4.13,.44,;-5.63,.1,;-6.83,1.06,;-8.17,.29,)| Show InChI InChI=1S/C30H37N3O4S.ClH/c1-38(35,36)37-29-12-9-24-14-19-32(20-15-25(24)22-29)18-13-23-7-10-27(11-8-23)31-30(34)26-5-4-6-28(21-26)33-16-2-3-17-33;/h2-6,9,12,16-17,21-23,27H,7-8,10-11,13-15,18-20H2,1H3,(H,31,34);1H/t23-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218410
(CHEMBL313255)Show SMILES CC(=O)Nc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:14.13,wD:17.17,(30.46,-21.82,;29.69,-20.49,;30.46,-19.16,;28.15,-20.51,;27.37,-19.16,;28.14,-17.83,;27.37,-16.5,;25.81,-16.5,;25.04,-17.83,;23.5,-17.83,;22.73,-16.5,;21.19,-16.5,;20.42,-17.83,;20.42,-15.17,;18.88,-15.17,;18.11,-16.5,;16.55,-16.5,;15.78,-15.17,;14.24,-15.15,;13.49,-13.82,;11.95,-13.8,;11.28,-12.41,;9.78,-12.07,;8.59,-13.03,;7.26,-12.26,;5.91,-13.03,;5.91,-14.57,;7.26,-15.34,;8.59,-14.57,;9.78,-15.52,;11.28,-15.17,;4.56,-15.34,;3.23,-16.11,;16.55,-13.84,;18.11,-13.84,;25.81,-19.16,)| Show InChI InChI=1S/C30H36N4O2/c1-22(35)32-29-4-2-3-24(20-29)8-12-30(36)33-28-10-6-23(7-11-28)13-16-34-17-14-26-9-5-25(21-31)19-27(26)15-18-34/h2-5,8-9,12,19-20,23,28H,6-7,10-11,13-18H2,1H3,(H,32,35)(H,33,36)/b12-8+/t23-,28- | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50219243
(CHEMBL351300)Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3Cc4ccc(Br)cc4C3)CC2)cc1 |wU:10.9,wD:13.13,(23.16,-8.33,;22.06,-9.43,;22.06,-10.97,;20.72,-11.75,;19.39,-10.97,;18.06,-11.74,;16.73,-10.97,;15.39,-11.74,;15.39,-13.28,;14.05,-10.97,;12.7,-11.72,;12.7,-13.27,;11.39,-14.04,;10.05,-13.27,;8.72,-14.05,;7.37,-13.29,;6.04,-14.06,;5.13,-12.81,;3.66,-13.3,;2.32,-12.53,;.99,-13.3,;.99,-14.86,;-.34,-15.62,;2.32,-15.63,;3.66,-14.83,;5.15,-15.32,;10.05,-11.72,;11.39,-10.95,;19.39,-9.43,;20.72,-8.66,)| Show InChI InChI=1S/C25H28BrFN2O/c26-22-7-6-20-16-29(17-21(20)15-22)14-13-19-3-10-24(11-4-19)28-25(30)12-5-18-1-8-23(27)9-2-18/h1-2,5-9,12,15,19,24H,3-4,10-11,13-14,16-17H2,(H,28,30)/b12-5+/t19-,24- | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells |
Bioorg Med Chem Lett 11: 685-8 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9SMH |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474394
(CHEMBL2113363)Show SMILES Cl.Cc1ccc2c(ccc(F)c2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:16.16,wD:19.20,(20.98,-1.31,;16.71,-5.04,;16.1,-3.97,;14.56,-3.97,;13.79,-2.64,;14.57,-1.31,;13.8,.03,;14.57,1.37,;16.11,1.37,;16.87,.02,;18.11,.01,;16.1,-1.31,;16.87,-2.65,;12.26,.02,;11.64,-1.04,;11.49,1.36,;9.95,1.36,;9.18,.02,;7.64,.02,;6.87,1.35,;5.33,1.34,;4.56,.01,;3.02,,;2.31,1.43,;.8,1.73,;,.78,;-1.53,1.57,;-2.91,.78,;-2.91,-.78,;-1.53,-1.57,;,-.78,;.76,-1.7,;2.29,-1.45,;-4.24,-1.55,;-5.31,-2.17,;-4.24,-2.79,;-5.31,-.94,;7.63,2.69,;9.17,2.69,)| Show InChI InChI=1S/C30H36FN3O3S.ClH/c1-20-3-10-26-27(11-12-28(31)29(26)32-20)30(35)33-24-7-4-21(5-8-24)13-16-34-17-14-22-6-9-25(38(2,36)37)19-23(22)15-18-34;/h3,6,9-12,19,21,24H,4-5,7-8,13-18H2,1-2H3,(H,33,35);1H/t21-,24-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 4
(Homo sapiens (Human)) | BDBM50370582
(CHEMBL1791306)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C76H104N18O19S2/c1-41(79)64(100)82-37-61(99)83-58-39-114-115-40-59(76(112)113)92-72(108)57(38-95)91-75(111)63(43(3)97)94-71(107)54(33-46-23-11-6-12-24-46)90-74(110)62(42(2)96)93-66(102)51(28-16-18-30-78)84-69(105)55(34-47-36-81-49-26-14-13-25-48(47)49)88-68(104)53(32-45-21-9-5-10-22-45)86-67(103)52(31-44-19-7-4-8-20-44)87-70(106)56(35-60(80)98)89-65(101)50(85-73(58)109)27-15-17-29-77/h4-14,19-26,36,41-43,50-59,62-63,81,95-97H,15-18,27-35,37-40,77-79H2,1-3H3,(H2,80,98)(H,82,100)(H,83,99)(H,84,105)(H,85,109)(H,86,103)(H,87,106)(H,88,104)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t41-,42-,43-,50-,51+,52-,53+,54-,55-,56+,57-,58-,59-,62+,63+/m0/s1 | PDB
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| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 4 |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50411370
(CHEMBL244083 | SB-414796)Show SMILES Cc1nc(no1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |wU:15.16,wD:18.20,(6.09,3.05,;6.7,1.64,;8.2,1.31,;8.36,-.19,;6.94,-.83,;5.92,.32,;9.69,-.96,;9.69,-2.51,;11.03,-3.28,;12.36,-2.51,;12.36,-.96,;11.02,-.19,;13.69,-.18,;13.68,1.36,;15.03,-.95,;16.36,-.17,;16.34,1.36,;17.68,2.14,;19.02,1.37,;20.35,2.14,;21.69,1.37,;23.02,2.14,;22.9,3.66,;24.03,4.72,;25.54,4.5,;26.3,5.83,;27.84,5.85,;28.63,4.51,;27.86,3.17,;26.32,3.16,;25.76,1.73,;24.29,1.27,;30.17,4.52,;31.7,4.53,;30.16,6.06,;30.18,2.98,;19.02,-.17,;17.69,-.94,)| Show InChI InChI=1S/C29H36N4O4S/c1-20-30-28(32-37-20)24-4-3-5-25(18-24)29(34)31-26-9-6-21(7-10-26)12-15-33-16-13-22-8-11-27(38(2,35)36)19-23(22)14-17-33/h3-5,8,11,18-19,21,26H,6-7,9-10,12-17H2,1-2H3,(H,31,34)/t21-,26- | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474402
(CHEMBL3084615)Show SMILES Cl.Cc1cc(on1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:16.16,wD:19.20,(15.73,,;10.05,-7.15,;10.21,-5.62,;9.07,-4.59,;9.69,-3.18,;11.23,-3.34,;11.55,-4.85,;8.92,-1.85,;9.69,-.51,;8.92,.82,;7.38,.82,;6.61,-.51,;7.38,-1.85,;5.07,-.51,;4.3,-1.85,;4.3,.82,;2.76,.82,;1.99,-.51,;.45,-.51,;-.32,.82,;-1.86,.82,;-2.63,2.16,;-4.17,2.16,;-4.83,3.54,;-6.34,3.89,;-7.54,2.93,;-8.87,3.7,;-10.21,2.93,;-10.21,1.39,;-8.87,.62,;-7.54,1.39,;-6.34,.43,;-4.83,.77,;-11.54,.62,;-12.31,1.95,;-12.87,-.15,;-10.77,-.72,;.45,2.16,;1.99,2.16,)| Show InChI InChI=1S/C30H37N3O4S.ClH/c1-21-18-29(37-32-21)25-4-3-5-26(19-25)30(34)31-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)20-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,31,34);1H/t22-,27-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474385
(CHEMBL3084599)Show SMILES Cl.Cc1ccc2c(cccc2n1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:18.19,wD:15.15,(14.4,,;10.22,-6.05,;9.45,-4.71,;7.91,-4.71,;7.14,-3.38,;7.91,-2.05,;7.14,-.71,;7.91,.62,;9.45,.62,;10.22,-.71,;9.45,-2.05,;10.22,-3.38,;5.6,-.71,;4.83,-2.05,;4.83,.62,;3.29,.62,;2.52,1.95,;.98,1.95,;.21,.62,;-1.33,.62,;-2.1,1.95,;-3.64,1.95,;-4.31,3.34,;-5.81,3.68,;-7.01,2.72,;-8.35,3.49,;-9.68,2.72,;-9.68,1.18,;-8.35,.41,;-7.01,1.18,;-5.81,.22,;-4.31,.57,;-11.01,.41,;-11.78,1.75,;-12.35,-.36,;-10.24,-.92,;.98,-.71,;2.52,-.71,)| Show InChI InChI=1S/C30H37N3O3S.ClH/c1-21-6-13-27-28(4-3-5-29(27)31-21)30(34)32-25-10-7-22(8-11-25)14-17-33-18-15-23-9-12-26(37(2,35)36)20-24(23)16-19-33;/h3-6,9,12-13,20,22,25H,7-8,10-11,14-19H2,1-2H3,(H,32,34);1H/t22-,25-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218412
(CHEMBL419487)Show SMILES CC(=O)c1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:13.12,wD:16.16,(30.39,-20.53,;28.85,-20.54,;28.08,-21.89,;28.05,-19.19,;28.82,-17.86,;28.05,-16.53,;26.51,-16.53,;25.74,-17.86,;24.2,-17.86,;23.43,-16.53,;21.89,-16.52,;21.1,-17.85,;21.12,-15.17,;19.58,-15.17,;18.81,-16.5,;17.27,-16.5,;16.5,-15.17,;14.96,-15.15,;14.19,-13.82,;12.65,-13.8,;11.98,-12.41,;10.48,-12.07,;9.29,-13.03,;7.96,-12.26,;6.63,-13.03,;6.63,-14.57,;7.96,-15.34,;9.29,-14.57,;10.48,-15.52,;11.98,-15.17,;5.28,-15.34,;3.93,-16.11,;17.27,-13.82,;18.81,-13.82,;26.51,-19.19,)| Show InChI InChI=1S/C30H35N3O2/c1-22(34)27-4-2-3-24(19-27)8-12-30(35)32-29-10-6-23(7-11-29)13-16-33-17-14-26-9-5-25(21-31)20-28(26)15-18-33/h2-5,8-9,12,19-20,23,29H,6-7,10-11,13-18H2,1H3,(H,32,35)/b12-8+/t23-,29- | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218406
(CHEMBL86183)Show SMILES CC(=O)Nc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1F |wU:14.13,wD:17.17,(30.45,-21.85,;29.68,-20.52,;30.45,-19.19,;28.14,-20.53,;27.35,-19.19,;28.12,-17.86,;27.35,-16.52,;25.81,-16.52,;25.04,-17.86,;23.48,-17.86,;22.71,-16.53,;21.17,-16.52,;20.4,-17.85,;20.42,-15.17,;18.88,-15.17,;18.11,-16.5,;16.55,-16.5,;15.78,-15.17,;14.24,-15.15,;13.49,-13.82,;11.95,-13.8,;11.28,-12.41,;9.78,-12.07,;8.59,-13.03,;7.26,-12.26,;5.91,-13.03,;5.91,-14.57,;7.26,-15.34,;8.59,-14.57,;9.78,-15.52,;11.28,-15.17,;4.56,-15.34,;3.23,-16.11,;16.55,-13.82,;18.11,-13.82,;25.81,-19.19,;25.02,-20.53,)| Show InChI InChI=1S/C30H35FN4O2/c1-21(36)33-28-4-2-3-25(30(28)31)9-12-29(37)34-27-10-6-22(7-11-27)13-16-35-17-14-24-8-5-23(20-32)19-26(24)15-18-35/h2-5,8-9,12,19,22,27H,6-7,10-11,13-18H2,1H3,(H,33,36)(H,34,37)/b12-9+/t22-,27- | PDB
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SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50219200
(CHEMBL158627)Show SMILES CS(=O)(=O)Oc1ccc2CN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)Cc2c1 |wU:16.19,wD:13.12,(-.65,-16.53,;-.63,-15,;-2.01,-14.31,;-.33,-13.47,;.91,-14.92,;2.24,-14.15,;2.24,-12.6,;3.57,-11.83,;4.9,-12.58,;6.37,-12.09,;7.29,-13.35,;8.62,-12.58,;9.96,-13.35,;11.29,-12.56,;12.62,-13.33,;13.94,-12.56,;13.94,-11.02,;12.62,-10.25,;11.29,-11.02,;15.28,-10.27,;16.61,-11.04,;16.61,-12.58,;17.94,-10.27,;19.27,-11.04,;20.6,-10.27,;21.93,-11.04,;23.27,-10.27,;23.27,-8.73,;24.36,-7.64,;21.93,-7.96,;20.6,-8.73,;6.39,-14.61,;4.91,-14.14,;3.58,-14.92,)| Show InChI InChI=1S/C26H31FN2O4S/c1-34(31,32)33-25-12-7-21-17-29(18-22(21)16-25)15-14-20-4-10-24(11-5-20)28-26(30)13-6-19-2-8-23(27)9-3-19/h2-3,6-9,12-13,16,20,24H,4-5,10-11,14-15,17-18H2,1H3,(H,28,30)/b13-6+/t20-,24- | PDB
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells |
Bioorg Med Chem Lett 11: 685-8 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9SMH |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474387
(CHEMBL3084620)Show SMILES Cl.CS(=O)(=O)c1ccc2CCN(CC[C@H]3CC[C@@H](CC3)NC(=O)c3cccc4ccccc34)CCc2c1 |r,wU:17.19,wD:14.12,(9.06,,;-1.58,-11.5,;-.25,-10.73,;.52,-12.06,;1.09,-9.96,;-1.02,-9.4,;-2.56,-9.4,;-3.33,-8.06,;-2.56,-6.73,;-3.52,-5.53,;-3.17,-4.02,;-1.79,-3.36,;-1.79,-1.82,;-.45,-1.05,;-.45,.49,;.88,1.26,;.88,2.8,;-.45,3.57,;-1.79,2.8,;-1.79,1.26,;-.45,5.11,;.88,5.88,;2.22,5.11,;.88,7.42,;-.45,8.19,;-.45,9.73,;.88,10.5,;2.22,9.73,;3.55,10.5,;4.88,9.73,;4.88,8.19,;3.55,7.42,;2.22,8.19,;-.4,-4.02,;-.06,-5.53,;-1.02,-6.73,;-.25,-8.06,)| Show InChI InChI=1S/C30H36N2O3S.ClH/c1-36(34,35)27-14-11-23-16-19-32(20-17-25(23)21-27)18-15-22-9-12-26(13-10-22)31-30(33)29-8-4-6-24-5-2-3-7-28(24)29;/h2-8,11,14,21-22,26H,9-10,12-13,15-20H2,1H3,(H,31,33);1H/t22-,26-; | PDB
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GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474411
(CHEMBL3084602)Show SMILES Cl.Cc1ncc(o1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:16.16,wD:19.20,(17.06,,;12.88,-5.52,;11.47,-4.89,;10.14,-5.66,;8.99,-4.63,;9.62,-3.22,;11.15,-3.38,;8.85,-1.89,;9.62,-.56,;8.85,.78,;7.31,.78,;6.54,-.56,;7.31,-1.89,;5,-.56,;4.23,-1.89,;4.23,.78,;2.69,.78,;1.92,-.56,;.38,-.56,;-.39,.78,;-1.93,.78,;-2.7,2.11,;-4.24,2.11,;-4.91,3.5,;-6.41,3.84,;-7.62,2.88,;-8.95,3.65,;-10.28,2.88,;-10.28,1.34,;-8.95,.57,;-7.62,1.34,;-6.41,.38,;-4.91,.72,;-11.62,.57,;-12.39,1.91,;-12.95,-.2,;-10.85,-.76,;.38,2.11,;1.92,2.11,)| Show InChI InChI=1S/C30H37N3O4S.ClH/c1-21-31-20-29(37-21)25-4-3-5-26(18-25)30(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-; | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218403
(CHEMBL86032)Show SMILES O=C(N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)C#N)CC1)c1ccc2OCC(=O)Nc2c1 |wU:3.2,wD:6.6,(21.89,-13.31,;21.91,-11.77,;20.56,-11,;19.25,-11.77,;19.25,-13.31,;17.92,-14.08,;16.57,-13.31,;15.22,-14.09,;15.21,-15.64,;13.88,-16.41,;12.54,-15.64,;11.11,-16.22,;10.65,-17.69,;9.11,-17.81,;8.43,-19.19,;9.34,-20.47,;10.87,-20.35,;11.53,-18.95,;13.05,-19.07,;14.1,-17.95,;8.71,-21.89,;8.1,-23.32,;16.57,-11.77,;17.9,-11,;23.25,-11,;23.25,-9.46,;24.59,-8.69,;25.92,-9.46,;27.25,-8.69,;28.59,-9.46,;28.59,-11,;29.94,-11.77,;27.25,-11.77,;25.92,-11,;24.59,-11.77,)| Show InChI InChI=1S/C28H32N4O3/c29-17-20-1-4-21-10-13-32(14-11-22(21)15-20)12-9-19-2-6-24(7-3-19)30-28(34)23-5-8-26-25(16-23)31-27(33)18-35-26/h1,4-5,8,15-16,19,24H,2-3,6-7,9-14,18H2,(H,30,34)(H,31,33)/t19-,24- | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50370580
(CHEMBL1791307)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(N)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C70H101N19O18S2/c1-36(73)59(96)77-32-55(94)79-53-35-109-108-34-52(58(75)95)87-67(104)51(33-90)86-70(107)57(39(4)92)88-60(97)37(2)78-69(106)56(38(3)91)89-62(99)46(24-14-16-26-72)80-65(102)49(29-42-31-76-44-22-12-11-21-43(42)44)84-64(101)48(28-41-19-9-6-10-20-41)82-63(100)47(27-40-17-7-5-8-18-40)83-66(103)50(30-54(74)93)85-61(98)45(81-68(53)105)23-13-15-25-71/h5-12,17-22,31,36-39,45-53,56-57,76,90-92H,13-16,23-30,32-35,71-73H2,1-4H3,(H2,74,93)(H2,75,95)(H,77,96)(H,78,106)(H,79,94)(H,80,102)(H,81,105)(H,82,100)(H,83,103)(H,84,101)(H,85,98)(H,86,107)(H,87,104)(H,88,97)(H,89,99)/t36-,37-,38-,39-,45-,46+,47-,48+,49-,50+,51-,52-,53-,56+,57+/m0/s1 | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 2 |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218404
(CHEMBL420789)Show SMILES Fc1cccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)c1 |wU:11.10,wD:14.14,(29.48,-20.51,;28.68,-19.16,;29.45,-17.83,;28.68,-16.5,;27.14,-16.5,;26.37,-17.83,;24.83,-17.83,;24.06,-16.5,;22.5,-16.5,;21.73,-17.83,;21.73,-15.17,;20.19,-15.17,;19.42,-16.5,;17.88,-16.5,;17.11,-15.17,;15.57,-15.15,;14.8,-13.82,;13.26,-13.8,;12.6,-12.41,;11.11,-12.07,;9.9,-13.03,;8.57,-12.26,;7.24,-13.03,;7.24,-14.57,;8.57,-15.34,;9.9,-14.57,;11.11,-15.52,;12.6,-15.17,;5.89,-15.34,;4.55,-16.11,;17.88,-13.84,;19.42,-13.84,;27.14,-19.16,)| Show InChI InChI=1S/C28H32FN3O/c29-26-3-1-2-22(19-26)7-11-28(33)31-27-9-5-21(6-10-27)12-15-32-16-13-24-8-4-23(20-30)18-25(24)14-17-32/h1-4,7-8,11,18-19,21,27H,5-6,9-10,12-17H2,(H,31,33)/b11-7+/t21-,27- | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50218414
(CHEMBL314050)Show SMILES Fc1ccc(\C=C\C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(cc4CC3)C#N)CC2)cc1 |wU:10.9,wD:13.13,(19.49,-17.69,;17.95,-17.67,;17.18,-19,;15.63,-19,;14.86,-17.67,;13.31,-17.67,;12.54,-16.34,;11,-16.34,;10.23,-17.67,;10.24,-15,;8.7,-14.99,;7.93,-16.32,;6.38,-16.32,;5.61,-14.99,;4.07,-14.98,;3.31,-13.63,;1.77,-13.63,;1.1,-12.23,;-.39,-11.88,;-1.59,-12.84,;-2.92,-12.07,;-4.26,-12.84,;-4.26,-14.38,;-2.92,-15.15,;-1.59,-14.38,;-.39,-15.34,;1.1,-15,;-5.6,-15.15,;-6.95,-15.92,;6.38,-13.65,;7.93,-13.65,;15.63,-16.34,;17.18,-16.34,)| Show InChI InChI=1S/C28H32FN3O/c29-26-8-2-21(3-9-26)6-12-28(33)31-27-10-4-22(5-11-27)13-16-32-17-14-24-7-1-23(20-30)19-25(24)15-18-32/h1-3,6-9,12,19,22,27H,4-5,10-11,13-18H2,(H,31,33)/b12-6+/t22-,27- | PDB
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| 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity towards human Dopamine receptor D3 by displacement of [125I]iodosulpiride expressed in CHO cells |
Bioorg Med Chem Lett 10: 2553-5 (2000)
BindingDB Entry DOI: 10.7270/Q24Q7X55 |
More data for this
Ligand-Target Pair | |
Somatostatin receptor type 2
(Homo sapiens (Human)) | BDBM50370578
(CHEMBL1791304)Show SMILES C[C@H](O)[C@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnccn2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC1=O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N)[C@H](C)O Show InChI InChI=1S/C74H102N20O19S2/c1-39(77)62(100)82-35-59(99)83-56-37-114-115-38-57(74(112)113)92-70(108)55(36-95)91-73(111)61(41(3)97)94-69(107)51(29-43-18-8-5-9-19-43)90-72(110)60(40(2)96)93-64(102)49(23-13-15-25-76)84-66(104)52(30-44-33-81-47-21-11-10-20-46(44)47)87-65(103)50(28-42-16-6-4-7-17-42)86-67(105)53(31-45-34-79-26-27-80-45)88-68(106)54(32-58(78)98)89-63(101)48(85-71(56)109)22-12-14-24-75/h4-11,16-21,26-27,33-34,39-41,48-57,60-61,81,95-97H,12-15,22-25,28-32,35-38,75-77H2,1-3H3,(H2,78,98)(H,82,100)(H,83,99)(H,84,104)(H,85,109)(H,86,105)(H,87,103)(H,88,106)(H,89,101)(H,90,110)(H,91,111)(H,92,108)(H,93,102)(H,94,107)(H,112,113)/t39-,40-,41-,48-,49+,50+,51-,52-,53-,54+,55-,56-,57-,60+,61+/m0/s1 | PDB
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University of Pennsylvania
Curated by ChEMBL
| Assay Description
Inhibition of human somatostatin receptor type 2 (n=6) |
J Med Chem 48: 4025-30 (2005)
Article DOI: 10.1021/jm058184l
BindingDB Entry DOI: 10.7270/Q2736RP5 |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50474383
(CHEMBL2113357)Show SMILES Cl.Cc1cnc(o1)-c1cccc(c1)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(cc3CC2)S(C)(=O)=O)CC1 |r,wU:16.16,wD:19.20,(22.71,-1.18,;19.86,-4.77,;18.73,-4.28,;17.4,-5.05,;16.25,-4.03,;16.89,-2.64,;18.41,-2.77,;16.11,-1.3,;16.88,.03,;16.11,1.36,;14.57,1.36,;13.8,.03,;14.57,-1.31,;12.26,.02,;11.64,-1.04,;11.49,1.36,;9.95,1.36,;9.18,.02,;7.64,.02,;6.87,1.35,;5.33,1.34,;4.56,.01,;3.02,,;2.31,1.43,;.8,1.73,;,.78,;-1.53,1.57,;-2.91,.78,;-2.91,-.78,;-1.53,-1.57,;,-.78,;.76,-1.7,;2.29,-1.45,;-4.24,-1.55,;-5.31,-2.17,;-4.24,-2.79,;-5.31,-.94,;7.63,2.69,;9.17,2.69,)| Show InChI InChI=1S/C30H37N3O4S.ClH/c1-21-20-31-30(37-21)26-5-3-4-25(18-26)29(34)32-27-9-6-22(7-10-27)12-15-33-16-13-23-8-11-28(38(2,35)36)19-24(23)14-17-33;/h3-5,8,11,18-20,22,27H,6-7,9-10,12-17H2,1-2H3,(H,32,34);1H/t22-,27-; | PDB
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| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Pharmaceuticals
Curated by ChEMBL
| Assay Description
Binding affinity against human Dopamine receptor D3 expressed in CHO cells by using [125I]iodosulpiride as radioligand |
J Med Chem 46: 4952-64 (2003)
Article DOI: 10.1021/jm030817d
BindingDB Entry DOI: 10.7270/Q2TT4TPR |
More data for this
Ligand-Target Pair | |
D(3) dopamine receptor
(Homo sapiens (Human)) | BDBM50219204
(CHEMBL161916)Show SMILES COc1ccc2CN(CC[C@H]3CC[C@@H](CC3)NC(=O)\C=C\c3ccc(F)cc3)Cc2c1 |wU:13.16,wD:10.9,(-1.25,-14.81,;.08,-15.58,;1.42,-14.84,;1.42,-13.29,;2.76,-12.52,;4.09,-13.27,;5.56,-12.78,;6.47,-14.04,;7.8,-13.27,;9.14,-14.04,;10.47,-13.25,;11.8,-14.02,;13.12,-13.25,;13.12,-11.71,;11.8,-10.94,;10.47,-11.71,;14.46,-10.96,;15.79,-11.71,;15.79,-13.27,;17.14,-10.96,;18.47,-11.73,;19.8,-10.96,;21.13,-11.73,;22.46,-10.96,;22.46,-9.42,;23.56,-8.32,;21.12,-8.65,;19.79,-9.42,;5.57,-15.3,;4.09,-14.81,;2.76,-15.61,)| Show InChI InChI=1S/C26H31FN2O2/c1-31-25-12-7-21-17-29(18-22(21)16-25)15-14-20-4-10-24(11-5-20)28-26(30)13-6-19-2-8-23(27)9-3-19/h2-3,6-9,12-13,16,20,24H,4-5,10-11,14-15,17-18H2,1H3,(H,28,30)/b13-6+/t20-,24- | PDB
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| 7.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SmithKline Beecham Pharmaceuticals
Curated by ChEMBL
| Assay Description
Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells |
Bioorg Med Chem Lett 11: 685-8 (2001)
BindingDB Entry DOI: 10.7270/Q2JS9SMH |
More data for this
Ligand-Target Pair | |
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