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PubMed code 27997171

Compile data set for download or QSAR
Found 48 hits of Enzyme Inhibition Constant Data   
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
Show InChI InChI=1S/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-/m0/s1
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0.140n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of human recombinant melanocortin 4 receptor expressed in CHO cells


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]4-DAMP from human recombinant Muscarinic acetylcholine receptor M3 expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]methyl-spiperone from human recombinant D2S receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
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
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


Assay Description
Displacement of [3H]U 69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [125I](+/-)DOI from human recombinant 5-HT2B receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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
Show InChI InChI=1S/C35H55N7O11/c1-6-7-13-23(35(52)53)39-31(48)24(14-19(2)3)38-27(44)17-37-34(51)29(20(4)5)42-32(49)25(15-21-11-9-8-10-12-21)40-33(50)26(18-43)41-30(47)22(36)16-28(45)46/h8-12,19-20,22-26,29,43H,6-7,13-18,36H2,1-5H3,(H,37,51)(H,38,44)(H,39,48)(H,40,50)(H,41,47)(H,42,49)(H,45,46)(H,52,53)/t22-,23?,24-,25-,26-,29-/m0/s1
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2n/an/an/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant tachykinin NK2 receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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
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


Assay Description
Displacement of [3H]nisoxetine from human recombinant norepinephrine transporter expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]BTCP from human recombinant dopamine transporter expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(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


Assay Description
Displacement of [3H]pirenzepine from human recombinant Muscarinic acetylcholine receptor M1 expressed in CHO cells after 60 mins by scintillation cou...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT5a receptor in HEK293 cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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
Show InChI InChI=1S/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-/m0/s1
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n/an/a 0.160n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of human recombinant melanocortin 4 receptor expressed in CHO cells


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]4-DAMP from human recombinant Muscarinic acetylcholine receptor M3 expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT7 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]ketanserin from human recombinant 5-HT2A receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
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
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


Assay Description
Displacement of [3H]U 69593 from rat recombinant kappa opioid receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]methyl-spiperone from human recombinant D2S receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor in HEK293 cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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
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


Assay Description
Displacement of [3H]nisoxetine from human recombinant norepinephrine transporter expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [125I](+/-)DOI from human recombinant 5-HT2B receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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
Show InChI InChI=1S/C35H55N7O11/c1-6-7-13-23(35(52)53)39-31(48)24(14-19(2)3)38-27(44)17-37-34(51)29(20(4)5)42-32(49)25(15-21-11-9-8-10-12-21)40-33(50)26(18-43)41-30(47)22(36)16-28(45)46/h8-12,19-20,22-26,29,43H,6-7,13-18,36H2,1-5H3,(H,37,51)(H,38,44)(H,39,48)(H,40,50)(H,41,47)(H,42,49)(H,45,46)(H,52,53)/t22-,23?,24-,25-,26-,29-/m0/s1
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n/an/a 3.60n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Displacement of [125I]NKA from human recombinant tachykinin NK2 receptor expressed in CHO cells after 60 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]BTCP from human recombinant dopamine transporter expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M1 and M3


(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


Assay Description
Displacement of [3H]pirenzepine from human recombinant Muscarinic acetylcholine receptor M1 expressed in CHO cells after 60 mins by scintillation cou...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT6 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [3H]LSD from human recombinant 5-HT5a receptor in HEK293 cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
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


Assay Description
Displacement of [125I]APT from human recombinant histamine H2 receptor expressed in CHO cells after 120 mins by scintillation counting


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233983
PNG
(CHEMBL4073116)
Show SMILES CCCCCCCCCCCCNc1nc(C)cc(n1)N(C)C
Show InChI InChI=1S/C19H36N4/c1-5-6-7-8-9-10-11-12-13-14-15-20-19-21-17(2)16-18(22-19)23(3)4/h16H,5-15H2,1-4H3,(H,20,21,22)
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n/an/a 1.30E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233972
PNG
(CHEMBL4098509)
Show SMILES CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C19H37N5/c1-5-6-7-8-9-10-11-12-13-20-18-16-17(2)22-19(23-18)21-14-15-24(3)4/h16H,5-15H2,1-4H3,(H2,20,21,22,23)
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n/an/a 1.60E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233975
PNG
(CHEMBL4064353)
Show SMILES CN(C)CCNc1cc(C)nc(NC2CCCCC2)n1
Show InChI InChI=1S/C15H27N5/c1-12-11-14(16-9-10-20(2)3)19-15(17-12)18-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H2,16,17,18,19)
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233969
PNG
(CHEMBL4083788)
Show SMILES CCCCCCCCCCNc1cc(NCCN(C)C)ncn1
Show InChI InChI=1S/C18H35N5/c1-4-5-6-7-8-9-10-11-12-19-17-15-18(22-16-21-17)20-13-14-23(2)3/h15-16H,4-14H2,1-3H3,(H2,19,20,21,22)
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n/an/a 1.80E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233996
PNG
(CHEMBL4073407)
Show SMILES CCCCCCCCCCNc1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C18H35N5/c1-4-5-6-7-8-9-10-11-13-19-17-12-14-20-18(22-17)21-15-16-23(2)3/h12,14H,4-11,13,15-16H2,1-3H3,(H2,19,20,21,22)
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n/an/a 3.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233981
PNG
(CHEMBL4060114)
Show SMILES CCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C15H29N5/c1-5-6-7-8-9-16-14-12-13(2)18-15(19-14)17-10-11-20(3)4/h12H,5-11H2,1-4H3,(H2,16,17,18,19)
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n/an/a 4.00E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233972
PNG
(CHEMBL4098509)
Show SMILES CCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C19H37N5/c1-5-6-7-8-9-10-11-12-13-20-18-16-17(2)22-19(23-18)21-14-15-24(3)4/h16H,5-15H2,1-4H3,(H2,20,21,22,23)
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n/an/a 5.10E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233969
PNG
(CHEMBL4083788)
Show SMILES CCCCCCCCCCNc1cc(NCCN(C)C)ncn1
Show InChI InChI=1S/C18H35N5/c1-4-5-6-7-8-9-10-11-12-19-17-15-18(22-16-21-17)20-13-14-23(2)3/h15-16H,4-14H2,1-3H3,(H2,19,20,21,22)
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n/an/a 6.00E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233976
PNG
(CHEMBL4094056)
Show SMILES CCCCCCCCCCCCNc1ccnc(NCCN(C)C)n1
Show InChI InChI=1S/C20H39N5/c1-4-5-6-7-8-9-10-11-12-13-15-21-19-14-16-22-20(24-19)23-17-18-25(2)3/h14,16H,4-13,15,17-18H2,1-3H3,(H2,21,22,23,24)
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n/an/a 6.10E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233968
PNG
(CHEMBL4082410)
Show SMILES CCCCCCCCCCCCNc1cc(NCCN(C)C)ncn1
Show InChI InChI=1S/C20H39N5/c1-4-5-6-7-8-9-10-11-12-13-14-21-19-17-20(24-18-23-19)22-15-16-25(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23,24)
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n/an/a 8.30E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of phosphatidyl serine liposome-stimulated dynamin 2 GTPase activity (unknown origin) assessed as reduction orthophosphate release using G...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233968
PNG
(CHEMBL4082410)
Show SMILES CCCCCCCCCCCCNc1cc(NCCN(C)C)ncn1
Show InChI InChI=1S/C20H39N5/c1-4-5-6-7-8-9-10-11-12-13-14-21-19-17-20(24-18-23-19)22-15-16-25(2)3/h17-18H,4-16H2,1-3H3,(H2,21,22,23,24)
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PubMed
n/an/a 8.50E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233989
PNG
(CHEMBL4090457)
Show SMILES CCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C17H33N5/c1-5-6-7-8-9-10-11-18-16-14-15(2)20-17(21-16)19-12-13-22(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20,21)
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PubMed
n/an/a 8.70E+3n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233977
PNG
(CHEMBL4086288)
Show SMILES CCCCCCCCNc1nc(C)cc(NCCN(C)C)n1
Show InChI InChI=1S/C17H33N5/c1-5-6-7-8-9-10-11-19-17-20-15(2)14-16(21-17)18-12-13-22(3)4/h14H,5-13H2,1-4H3,(H2,18,19,20,21)
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n/an/a 1.03E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233961
PNG
(CHEMBL4071476)
Show SMILES CCCCCCCCCCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C23H45N5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-24-22-20-21(2)26-23(27-22)25-18-19-28(3)4/h20H,5-19H2,1-4H3,(H2,24,25,26,27)
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n/an/a 1.29E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233981
PNG
(CHEMBL4060114)
Show SMILES CCCCCCNc1cc(C)nc(NCCN(C)C)n1
Show InChI InChI=1S/C15H29N5/c1-5-6-7-8-9-16-14-12-13(2)18-15(19-14)17-10-11-20(3)4/h12H,5-11H2,1-4H3,(H2,16,17,18,19)
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PubMed
n/an/a 3.10E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233983
PNG
(CHEMBL4073116)
Show SMILES CCCCCCCCCCCCNc1nc(C)cc(n1)N(C)C
Show InChI InChI=1S/C19H36N4/c1-5-6-7-8-9-10-11-12-13-14-15-20-19-21-17(2)16-18(22-19)23(3)4/h16H,5-15H2,1-4H3,(H,20,21,22)
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n/an/a 3.78E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50234000
PNG
(CHEMBL4064810)
Show SMILES CCCCCCNc1nc(C)cc(NCCN(C)C)n1
Show InChI InChI=1S/C15H29N5/c1-5-6-7-8-9-17-15-18-13(2)12-14(19-15)16-10-11-20(3)4/h12H,5-11H2,1-4H3,(H2,16,17,18,19)
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PubMed
n/an/a 4.74E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
Dynamin-2


(Homo sapiens (Human))
BDBM50233975
PNG
(CHEMBL4064353)
Show SMILES CN(C)CCNc1cc(C)nc(NC2CCCCC2)n1
Show InChI InChI=1S/C15H27N5/c1-12-11-14(16-9-10-20(2)3)19-15(17-12)18-13-7-5-4-6-8-13/h11,13H,4-10H2,1-3H3,(H2,16,17,18,19)
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PubMed
n/an/a 6.59E+4n/an/an/an/an/an/a



The University of Newcastle

Curated by ChEMBL


Assay Description
Inhibition of dynamin 2 in human U2OS cells assessed as reduction in clathrin-mediated endocytosis by measuring transferrin-A594 uptake preincubated ...


J Med Chem 60: 349-361 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01422
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%