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Compile Data Set for Download or QSAR

Found 230 hits with Last Name = 'robinson' and Initial = 'pj'   
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50128358
PNG
(CHEMBL3629347)
Show SMILES CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52?,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/s2
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0.140n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.170n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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0.220n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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0.270n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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0.280n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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0.710n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50233962
PNG
(CHEMBL4068783)
Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O |r|
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2n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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2.10n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005534
PNG
(1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine ...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Show InChI InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
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6.20n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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24n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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61n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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130n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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490n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50128358
PNG
(CHEMBL3629347)
Show SMILES CCCCC(NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O |r|
Show InChI InChI=1/C78H111N21O19/c1-5-6-19-52(91-75(116)61(41-101)97-72(113)57(34-46-24-26-49(103)27-25-46)94-74(115)60(40-100)88-44(4)102)68(109)92-54(28-29-64(105)106)70(111)96-59(36-48-38-83-42-87-48)73(114)93-56(33-45-16-8-7-9-17-45)71(112)90-53(22-14-31-84-78(81)82)69(110)95-58(35-47-37-85-51-20-11-10-18-50(47)51)67(108)86-39-63(104)89-55(21-12-13-30-79)77(118)99-32-15-23-62(99)76(117)98-65(43(2)3)66(80)107/h7-11,16-18,20,24-27,37-38,42-43,52-62,65,85,100-101,103H,5-6,12-15,19,21-23,28-36,39-41,79H2,1-4H3,(H2,80,107)(H,83,87)(H,86,108)(H,88,102)(H,89,104)(H,90,112)(H,91,116)(H,92,109)(H,93,114)(H,94,115)(H,95,110)(H,96,111)(H,97,113)(H,98,117)(H,105,106)(H4,81,82,84)/t52?,53-,54-,55-,56+,57-,58-,59-,60-,61-,62-,65-/s2
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n/an/a 0.160n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M3


(Homo sapiens (Human))
BDBM50176065
PNG
(4-DAMP | 4-Diphenylacetoxy-1,1-dimethyl-piperidini...)
Show SMILES C[N+]1(C)CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H26NO2/c1-22(2)15-13-19(14-16-22)24-21(23)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/q+1
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n/an/a 0.310n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 0.470n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21395
PNG
(3-(2-(4-(4-Fluorobenzoyl)piperidinol)ethyl)-2,4(1H...)
Show SMILES Fc1ccc(cc1)C(=O)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
Show InChI InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
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n/an/a 0.520n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Rattus norvegicus (rat))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 0.680n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM50008735
PNG
((+)-3-(tert-butyl)-(3S,4aS,13bS)-2,3,4,4a,8,9,13b,...)
Show SMILES CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc([C@@H]2C1)c34
Show InChI InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
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n/an/a 0.810n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Histamine H1 receptor


(Homo sapiens (Human))
BDBM22567
PNG
(3H]pyrilamine | CHEMBL511 | Dorantamin | MEPYRAMIN...)
Show SMILES COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
Show InChI InChI=1S/C17H23N3O/c1-19(2)12-13-20(17-6-4-5-11-18-17)14-15-7-9-16(21-3)10-8-15/h4-11H,12-14H2,1-3H3
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n/an/a 1.90n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50176062
PNG
(3-(5H-dibenzo[a,d][7]annulen-5-yl)-N-methylpropan-...)
Show SMILES CNCCCC1c2ccccc2C=Cc2ccccc12 |c:13|
Show InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-10,12-13,19-20H,6,11,14H2,1H3
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n/an/a 2.90n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin receptor (2b and 2c)


(Homo sapiens (Human))
BDBM28582
PNG
(1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine | CHE...)
Show SMILES COc1cc(CC(C)N)c(OC)cc1I
Show InChI InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3
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n/an/a 3.20n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Neurokinin 2 receptor


(Homo sapiens (Human))
BDBM50233962
PNG
(CHEMBL4068783)
Show SMILES CCCCC(NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(O)=O)C(C)C)C(O)=O |r|
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n/an/a 3.60n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50005534
PNG
(1-(1-(benzo[b]thiophen-2-yl)cyclohexyl)piperidine ...)
Show SMILES C1CCN(CC1)C1(CCCCC1)c1cc2ccccc2s1
Show InChI InChI=1S/C19H25NS/c1-5-11-19(12-6-1,20-13-7-2-8-14-20)18-15-16-9-3-4-10-17(16)21-18/h3-4,9-10,15H,1-2,5-8,11-14H2
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n/an/a 12n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1


(Homo sapiens (Human))
BDBM39341
PNG
(11-[(4-methylpiperazin-1-yl)acetyl]-5,11-dihydro-6...)
Show SMILES CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc23)CC1
Show InChI InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
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n/an/a 27n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 130n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Serotonin (5-HT) receptor


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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n/an/a 260n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50316543
PNG
(CHEMBL1094197 | N,N'-(Propane-1,3-diyl)bis(6,7-dih...)
Show SMILES Oc1cc2cc(C(=O)NCCCNC(=O)c3cc4cc(O)c(O)cc4oc3=N)c(=N)oc2cc1O
Show InChI InChI=1S/C23H20N4O8/c24-20-12(4-10-6-14(28)16(30)8-18(10)34-20)22(32)26-2-1-3-27-23(33)13-5-11-7-15(29)17(31)9-19(11)35-21(13)25/h4-9,24-25,28-31H,1-3H2,(H,26,32)(H,27,33)
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n/an/a 290n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay


J Med Chem 53: 4094-102 (2010)


Article DOI: 10.1021/jm100119c
BindingDB Entry DOI: 10.7270/Q2PZ5903
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50316542
PNG
(CHEMBL1098764 | N,N'-(Propane-1,3-diyl)bis(7,8-dih...)
Show SMILES Oc1ccc2cc(C(=O)NCCCNC(=O)c3cc4ccc(O)c(O)c4oc3=N)c(=N)oc2c1O
Show InChI InChI=1S/C23H20N4O8/c24-20-12(8-10-2-4-14(28)16(30)18(10)34-20)22(32)26-6-1-7-27-23(33)13-9-11-3-5-15(29)17(31)19(11)35-21(13)25/h2-5,8-9,24-25,28-31H,1,6-7H2,(H,26,32)(H,27,33)
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n/an/a 390n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay


J Med Chem 53: 4094-102 (2010)


Article DOI: 10.1021/jm100119c
BindingDB Entry DOI: 10.7270/Q2PZ5903
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50316539
PNG
(CHEMBL1094850 | N,N'-(Ethane-1,2-diyl)bis(7,8-dihy...)
Show SMILES Oc1ccc2cc(C(=O)NCCNC(=O)c3cc4ccc(O)c(O)c4oc3=N)c(=N)oc2c1O
Show InChI InChI=1S/C22H18N4O8/c23-19-11(7-9-1-3-13(27)15(29)17(9)33-19)21(31)25-5-6-26-22(32)12-8-10-2-4-14(28)16(30)18(10)34-20(12)24/h1-4,7-8,23-24,27-30H,5-6H2,(H,25,31)(H,26,32)
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n/an/a 440n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GTPase assay


J Med Chem 53: 4094-102 (2010)


Article DOI: 10.1021/jm100119c
BindingDB Entry DOI: 10.7270/Q2PZ5903
More data for this
Ligand-Target Pair
Histamine H2 receptor


(Homo sapiens (Human))
BDBM181119
PNG
(US9138393, Cimetidine | US9144538, Cimetidine)
Show SMILES CN\C(NC#N)=N\CCSCc1nc[nH]c1C
Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
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n/an/a 500n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233983
PNG
(CHEMBL4073116)
Show SMILES CCCCCCCCCCCCNc1nc(C)cc(n1)N(C)C
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n/an/a 1.30E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233972
PNG
(CHEMBL4098509)
Show SMILES CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
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n/an/a 1.60E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM50177941
PNG
(2-cyano-N-{3-[2-cyano-3-(3,4,5-trihydroxyphenyl)ac...)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCNC(=O)C(=C\c2cc(O)c(O)c(O)c2)\C#N)cc(O)c1O
Show InChI InChI=1S/C22H18N4O8/c23-9-13(3-11-5-15(27)19(31)16(28)6-11)21(33)25-1-2-26-22(34)14(10-24)4-12-7-17(29)20(32)18(30)8-12/h3-8,27-32H,1-2H2,(H,25,33)(H,26,34)/b13-3+,14-4+
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM5149
PNG
((2E)-2-cyano-N-{3-[(2E)-2-cyano-3-(3,4-dihydroxyph...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCCNC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)cc1O
Show InChI InChI=1S/C23H20N4O6/c24-12-16(8-14-2-4-18(28)20(30)10-14)22(32)26-6-1-7-27-23(33)17(13-25)9-15-3-5-19(29)21(31)11-15/h2-5,8-11,28-31H,1,6-7H2,(H,26,32)(H,27,33)/b16-8+,17-9+
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM50177923
PNG
(2-cyano-N-{3-[2-cyano-3-(3,4,5-trihydroxyphenyl)ac...)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCCCCNC(=O)C(=C\c2cc(O)c(O)c(O)c2)\C#N)cc(O)c1O
Show InChI InChI=1S/C25H24N4O8/c26-12-16(6-14-8-18(30)22(34)19(31)9-14)24(36)28-4-2-1-3-5-29-25(37)17(13-27)7-15-10-20(32)23(35)21(33)11-15/h6-11,30-35H,1-5H2,(H,28,36)(H,29,37)/b16-6+,17-7+
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM50177937
PNG
(2-cyano-N-{3-[2-cyano-3-(3,4,5-trihydroxyphenyl)ac...)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCCNC(=O)C(=C\c2cc(O)c(O)c(O)c2)\C#N)cc(O)c1O
Show InChI InChI=1S/C23H20N4O8/c24-10-14(4-12-6-16(28)20(32)17(29)7-12)22(34)26-2-1-3-27-23(35)15(11-25)5-13-8-18(30)21(33)19(31)9-13/h4-9,28-33H,1-3H2,(H,26,34)(H,27,35)/b14-4+,15-5+
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n/an/a 1.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233969
PNG
(CHEMBL4083788)
Show SMILES CCCCCCCCCCNc1cc(NCCN(C)C)ncn1
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233975
PNG
(CHEMBL4064353)
Show SMILES CN(C)CCNc1cc(C)nc(NC2CCCCC2)n1
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50423883
PNG
(CHEMBL2312430)
Show SMILES CCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
Show InChI InChI=1S/C24H41N3/c1-4-5-6-7-8-9-10-13-17-25-20-22-21-27(19-14-18-26(2)3)24-16-12-11-15-23(22)24/h11-12,15-16,21,25H,4-10,13-14,17-20H2,1-3H3
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n/an/a 1.90E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins


J Med Chem 56: 46-59 (2013)


Article DOI: 10.1021/jm300844m
BindingDB Entry DOI: 10.7270/Q2DJ5GZ3
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM5152
PNG
((2E)-2-cyano-N-{4-[(2E)-2-cyano-3-(3,4,5-trihydrox...)
Show SMILES Oc1cc(\C=C(/C#N)C(=O)NCCCCNC(=O)C(=C\c2cc(O)c(O)c(O)c2)\C#N)cc(O)c1O
Show InChI InChI=1S/C24H22N4O8/c25-11-15(5-13-7-17(29)21(33)18(30)8-13)23(35)27-3-1-2-4-28-24(36)16(12-26)6-14-9-19(31)22(34)20(32)10-14/h5-10,29-34H,1-4H2,(H,27,35)(H,28,36)/b15-5+,16-6+
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n/an/a 2.10E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50423885
PNG
(CHEMBL2312431)
Show SMILES CCCCCCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
Show InChI InChI=1S/C26H45N3/c1-4-5-6-7-8-9-10-11-12-15-19-27-22-24-23-29(21-16-20-28(2)3)26-18-14-13-17-25(24)26/h13-14,17-18,23,27H,4-12,15-16,19-22H2,1-3H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins


J Med Chem 56: 46-59 (2013)


Article DOI: 10.1021/jm300844m
BindingDB Entry DOI: 10.7270/Q2DJ5GZ3
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM50147563
PNG
(CHEMBL109458 | Trimethyl-octadecyl-ammonium; bromi...)
Show SMILES CCCCCCCCCCCCCCCCCC[N+](C)(C)C
Show InChI InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1
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n/an/a 3.15E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Concentration required against dynamin-1 GTPase activity of sheep brain.


Bioorg Med Chem Lett 14: 3275-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.03.096
BindingDB Entry DOI: 10.7270/Q27M07CT
More data for this
Ligand-Target Pair
Dynamin-1


(Homo sapiens (Human))
BDBM5151
PNG
((2E)-2-cyano-N-{4-[(2E)-2-cyano-3-(3,4-dihydroxyph...)
Show SMILES Oc1ccc(\C=C(/C#N)C(=O)NCCCCNC(=O)C(=C\c2ccc(O)c(O)c2)\C#N)cc1O
Show InChI InChI=1S/C24H22N4O6/c25-13-17(9-15-3-5-19(29)21(31)11-15)23(33)27-7-1-2-8-28-24(34)18(14-26)10-16-4-6-20(30)22(32)12-16/h3-6,9-12,29-32H,1-2,7-8H2,(H,27,33)(H,28,34)/b17-9+,18-10+
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n/an/a 3.20E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibitory activity against dynamin1 GTPase expressed in sheep brain


J Med Chem 48: 7781-8 (2005)


Article DOI: 10.1021/jm040208l
BindingDB Entry DOI: 10.7270/Q2BC3Z41
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50423886
PNG
(CHEMBL2312428)
Show SMILES CCCCCCCCNCc1cn(CCCN(C)C)c2ccccc12
Show InChI InChI=1S/C22H37N3/c1-4-5-6-7-8-11-15-23-18-20-19-25(17-12-16-24(2)3)22-14-10-9-13-21(20)22/h9-10,13-14,19,23H,4-8,11-12,15-18H2,1-3H3
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n/an/a 3.50E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins


J Med Chem 56: 46-59 (2013)


Article DOI: 10.1021/jm300844m
BindingDB Entry DOI: 10.7270/Q2DJ5GZ3
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50423888
PNG
(CHEMBL2312414)
Show SMILES CCCCCCCCNC(=O)C(=C\c1cn(CC(O)CN(C)C)c2ccccc12)\C#N
Show InChI InChI=1S/C25H36N4O2/c1-4-5-6-7-8-11-14-27-25(31)20(16-26)15-21-17-29(19-22(30)18-28(2)3)24-13-10-9-12-23(21)24/h9-10,12-13,15,17,22,30H,4-8,11,14,18-19H2,1-3H3,(H,27,31)/b20-15+
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n/an/a 3.50E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dyn2 in human U2OS cells assessed as clathrin-mediated endocytosis of Tfn after 30 mins


J Med Chem 56: 46-59 (2013)


Article DOI: 10.1021/jm300844m
BindingDB Entry DOI: 10.7270/Q2DJ5GZ3
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233996
PNG
(CHEMBL4073407)
Show SMILES CCCCCCCCCCNc1ccnc(NCCN(C)C)n1
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n/an/a 3.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233981
PNG
(CHEMBL4060114)
Show SMILES CCCCCCNc1cc(C)nc(NCCN(C)C)n1
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n/an/a 4.00E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL




J Med Chem 60: 349-361 (2017)

More data for this
Ligand-Target Pair
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