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Compile Data Set for Download or QSAR

Found 3861 hits from China Pharmaceutical University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50174573
PNG
(CHEMBL3808477)
Show SMILES Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3CN3CCCC3)c2c1
Show InChI InChI=1S/C24H25ClN2O2/c25-17-7-8-19-20(13-17)21(14-23(19)28)24(29)27-12-9-16-5-1-2-6-18(16)22(27)15-26-10-3-4-11-26/h1-2,5-8,13,21-22H,3-4,9-12,14-15H2
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0.0330n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160154
PNG
(1-(3-Hydroxy-propyl)-5-((R)-2-{2-[2-(2,2,2-trifluo...)
Show SMILES C[C@H](Cc1cc2CCN(CCCO)c2c(c1)C(N)=O)NCCOc1ccccc1OCC(F)(F)F
Show InChI InChI=1S/C25H32F3N3O4/c1-17(30-8-12-34-21-5-2-3-6-22(21)35-16-25(26,27)28)13-18-14-19-7-10-31(9-4-11-32)23(19)20(15-18)24(29)33/h2-3,5-6,14-15,17,30,32H,4,7-13,16H2,1H3,(H2,29,33)/t17-/m1/s1
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0.0360n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147013
PNG
(CHEMBL3764559)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1[N+]([O-])=O)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C18H28NO10S.ClH/c20-5-12(22)17(26)18(29-7-10-3-1-2-4-11(10)19(27)28)14(24)9-30-8-13(23)16(25)15(30)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,30?;/m0./s1
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0.0900n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147016
PNG
(CHEMBL3763300)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1Cl)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C18H28ClO8S.ClH/c19-11-4-2-1-3-10(11)7-27-18(17(26)12(22)5-20)14(24)9-28-8-13(23)16(25)15(28)6-21;/h1-4,12-18,20-26H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,28?;/m0./s1
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0.100n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147107
PNG
(CHEMBL3763319)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-4-2-1-3-10(11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
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0.110n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Coagulation factor X/antithrombin III


(Homo sapiens (human))
BDBM50377656
PNG
(CHEMBL259534)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H17ClN4O3/c25-17-10-13-21(26-15-17)28-24(32)19-5-1-2-6-20(19)27-23(31)16-8-11-18(12-9-16)29-14-4-3-7-22(29)30/h1-15H,(H,27,31)(H,26,28,32)
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0.140n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a using acromogenic substrate S-2222 preincubated for 30 mins before substrate addition measured after 20 mins by spectr...


Eur J Med Chem 95: 388-99 (2015)


Article DOI: 10.1016/j.ejmech.2015.03.052
BindingDB Entry DOI: 10.7270/Q29G5PH4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50034683
PNG
((S)-2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-py...)
Show SMILES COC(=[OH+])C1=C(C)N=C(C)C([C@H]1c1cccc(c1)[N+]([O-])=O)=C([O-])OCCCN1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,33,41H,11,18-23H2,1-3H3/t33-/m0/s1
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0.160n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090647
PNG
((4S,5S)-4-(3,4-Difluoro-phenyl)-5-methyl-2-oxo-oxa...)
Show SMILES C[C@@H]1OC(=O)N([C@H]1c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1
Show InChI InChI=1S/C25H28F3N3O3/c1-16-23(19-5-8-21(27)22(28)15-19)31(25(33)34-16)24(32)29-11-2-12-30-13-9-18(10-14-30)17-3-6-20(26)7-4-17/h3-8,15-16,18,23H,2,9-14H2,1H3,(H,29,32)/t16-,23+/m0/s1
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0.170n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160149
PNG
((R)-5-[3-(4,4-Diphenyl-piperidin-1-yl)-propylcarba...)
Show SMILES COC(=O)C1[C@@H](C(C(=O)NCCCN2CCC(CC2)(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C36H40N4O5/c1-25-31(33(32(26(2)38-25)35(42)45-3)27-15-17-30(18-16-27)40(43)44)34(41)37-21-10-22-39-23-19-36(20-24-39,28-11-6-4-7-12-28)29-13-8-5-9-14-29/h4-9,11-18,32-33H,10,19-24H2,1-3H3,(H,37,41)/t32?,33-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147158
PNG
(CHEMBL3764745)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1cccc(c1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-2-10(4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
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0.180n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160155
PNG
(CHEMBL181215 | [(S)-1-(2,3-Dihydro-benzo[1,4]oxath...)
Show SMILES COc1cccc(OC)c1OCCNC[C@H]1CSc2ccccc2O1
Show InChI InChI=1S/C19H23NO4S/c1-21-16-7-5-8-17(22-2)19(16)23-11-10-20-12-14-13-25-18-9-4-3-6-15(18)24-14/h3-9,14,20H,10-13H2,1-2H3/t14-/m0/s1
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0.200n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50082784
PNG
(1-(3-{[5-Carbamoyl-6-(3,4-difluoro-phenyl)-4-ethyl...)
Show SMILES CCC1=C(C(N(C(=O)NCCCN2CCC(CC2)(C(=O)OC)c2ccccc2)C(=O)N1)c1ccc(F)c(F)c1)C(N)=O
Show InChI InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)
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0.200n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060964
PNG
((R)-5-(2-((2-(2-ethoxyphenoxy)ethyl)amino)propyl)-...)
Show SMILES CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(c1)S(N)(=O)=O
Show InChI InChI=1S/C20H28N2O5S/c1-4-26-17-7-5-6-8-18(17)27-12-11-22-15(2)13-16-9-10-19(25-3)20(14-16)28(21,23)24/h5-10,14-15,22H,4,11-13H2,1-3H3,(H2,21,23,24)/t15-/m1/s1
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0.200n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50060965
PNG
(2-[2-((3aR,9bR)-6-Methoxy-1,3,3a,4,5,9b-hexahydro-...)
Show SMILES COc1cccc2[C@@H]3CN(CCn4c(=O)[nH]c5c6ncccc6sc5c4=O)C[C@@H]3CCc12
Show InChI InChI=1S/C24H24N4O3S/c1-31-18-5-2-4-15-16(18)8-7-14-12-27(13-17(14)15)10-11-28-23(29)22-21(26-24(28)30)20-19(32-22)6-3-9-25-20/h2-6,9,14,17H,7-8,10-13H2,1H3,(H,26,30)/t14-,17+/m0/s1
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0.220n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160161
PNG
(5-Methyl-3-(3-{4-[2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccccc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H25F3N4O3/c1-15-13-24-19(29)27(18(15)28)8-4-7-25-9-11-26(12-10-25)16-5-2-3-6-17(16)30-14-20(21,22)23/h2-3,5-6,13H,4,7-12,14H2,1H3,(H,24,29)
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0.25n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50050915
PNG
(CHEMBL72657 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-((...)
Show SMILES COc1cccc(OC)c1OCCNC[C@@H]1Oc2ccccc2O[C@H]1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3/t24-,25-/m0/s1
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0.350n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160148
PNG
((S)-4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-...)
Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2ccccn2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC
Show InChI InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1
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0.360n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160157
PNG
(3-({[2-(4-Hydroxy-2-isopropyl-5-methyl-phenoxy)-et...)
Show SMILES COc1c(C)c(C)c(O)c(C)c1CN(C)CCOc1cc(C)c(O)cc1C(C)C
Show InChI InChI=1S/C24H35NO4/c1-14(2)19-12-21(26)15(3)11-22(19)29-10-9-25(7)13-20-18(6)23(27)16(4)17(5)24(20)28-8/h11-12,14,26-27H,9-10,13H2,1-8H3
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0.400n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160150
PNG
((S)-2-(2-Amino-ethoxymethyl)-6-ethyl-4-(4-nitro-ph...)
Show SMILES CCC1=NC(COCCN)=C([C@H](C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCN1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C38H46N6O5/c1-2-31-34(36(40)45)33(27-14-16-30(17-15-27)44(47)48)35(32(42-31)26-49-25-20-39)37(46)41-21-9-22-43-23-18-38(19-24-43,28-10-5-3-6-11-28)29-12-7-4-8-13-29/h3-8,10-17,33-34H,2,9,18-26,39H2,1H3,(H2,40,45)(H,41,46)/t33-,34?/m0/s1
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0.400n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
alpha-Glucosidase (α-Glucosidase)


(Rattus norvegicus (Rat))
BDBM50147159
PNG
(CHEMBL3764813)
Show SMILES [Cl-].OC[C@H](O)[C@@H](O)[C@@H](OCc1ccc(cc1)C(F)(F)F)[C@H](O)C[S+]1C[C@@H](O)[C@H](O)[C@H]1CO
Show InChI InChI=1S/C19H28F3O8S.ClH/c20-19(21,22)11-3-1-10(2-4-11)7-30-18(17(29)12(25)5-23)14(27)9-31-8-13(26)16(28)15(31)6-24;/h1-4,12-18,23-29H,5-9H2;1H/q+1;/p-1/t12-,13+,14+,15+,16-,17+,18-,31?;/m0./s1
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0.400n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of rat intestinal sucrase using sucrose as substrate incubated for 30 mins by Lineweaver-Burk plot analysis


Eur J Med Chem 110: 224-36 (2016)


Article DOI: 10.1016/j.ejmech.2016.01.029
BindingDB Entry DOI: 10.7270/Q2NS0WSH
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160165
PNG
(CHEMBL88272 | RS-17053 | [2-(2-Cyclopropylmethoxy-...)
Show SMILES CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1
Show InChI InChI=1S/C24H29ClN2O2/c1-24(2,14-18-15-26-21-10-9-19(25)13-20(18)21)27-11-12-28-22-5-3-4-6-23(22)29-16-17-7-8-17/h3-6,9-10,13,15,17,26-27H,7-8,11-12,14,16H2,1-2H3
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0.600n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50088706
PNG
(CHEMBL12062 | N-{3-[4-(2-Isopropoxy-phenyl)-pipera...)
Show SMILES CC(C)Oc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
Show InChI InChI=1S/C23H36N4O3/c1-19(2)30-21-9-4-3-8-20(21)26-16-14-25(15-17-26)12-7-11-24-22(28)18-27-13-6-5-10-23(27)29/h3-4,8-9,19H,5-7,10-18H2,1-2H3,(H,24,28)
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0.650n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; +++:highly active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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0.720n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-inhibitor complex by Lineweaver-Burk d...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50174570
PNG
(CHEMBL3808824)
Show SMILES [I-].CCCC[N+]1(CC2N(CCc3ccccc23)C(=O)C2CC(=O)c3ccc(Cl)cc23)CCCC1
Show InChI InChI=1S/C28H34ClN2O2.HI/c1-2-3-14-31(15-6-7-16-31)19-26-22-9-5-4-8-20(22)12-13-30(26)28(33)25-18-27(32)23-11-10-21(29)17-24(23)25;/h4-5,8-11,17,25-26H,2-3,6-7,12-16,18-19H2,1H3;1H/q+1;/p-1
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0.940n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-Bid peptide binding to Bcl-2 (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 5207-5211 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.061
BindingDB Entry DOI: 10.7270/Q2PN97K9
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens)
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of 5-FAM-Bid peptide binding to Bcl-XL (unknown origin) by fluorescence polarization assay


Bioorg Med Chem Lett 26: 5207-5211 (2016)


Article DOI: 10.1016/j.bmcl.2016.09.061
BindingDB Entry DOI: 10.7270/Q2PN97K9
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160151
PNG
(2-(2-(4-(2-methoxyphenyl)piperazin-1-yl)ethyl)-4,4...)
Show SMILES COc1ccccc1N1CCN(CCN2C(=O)c3ccccc3C(C)(C)C2=O)CC1
Show InChI InChI=1S/C24H29N3O3/c1-24(2)19-9-5-4-8-18(19)22(28)27(23(24)29)17-14-25-12-15-26(16-13-25)20-10-6-7-11-21(20)30-3/h4-11H,12-17H2,1-3H3
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Mixed-type inhibition of recombinant human AChE using acetylthiocholine iodide as substrate assessed as enzyme-substrate-inhibitor complex by Linewea...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50057465
PNG
(3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic a...)
Show SMILES COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c2oc(c(C)c3=O)-c2ccccc2)CC1
Show InChI InChI=1S/C31H33N3O4/c1-22-28(35)24-12-8-13-25(30(24)38-29(22)23-10-4-3-5-11-23)31(36)32-16-9-17-33-18-20-34(21-19-33)26-14-6-7-15-27(26)37-2/h3-8,10-15H,9,16-21H2,1-2H3,(H,32,36)
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1n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160152
PNG
(3-(3-{3-[4-Fluoro-2-(2,2,2-trifluoro-ethoxy)-pheny...)
Show SMILES Cc1c[nH]c(=O)n(CCCN2CCN(CC2)c2ccc(F)cc2OCC(F)(F)F)c1=O
Show InChI InChI=1S/C20H24F4N4O3/c1-14-12-25-19(30)28(18(14)29)6-2-5-26-7-9-27(10-8-26)16-4-3-15(21)11-17(16)31-13-20(22,23)24/h3-4,11-12H,2,5-10,13H2,1H3,(H,25,30)
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1.30n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50433313
PNG
(CHEMBL2376474)
Show SMILES CC(C(=O)NCCCCCCNc1c2CCCCc2nc2ccccc12)c1ccc(c(F)c1)-c1ccc(OCCO[N+]([O-])=O)cc1
Show InChI InChI=1S/C36H41FN4O5/c1-25(27-16-19-29(32(37)24-27)26-14-17-28(18-15-26)45-22-23-46-41(43)44)36(42)39-21-9-3-2-8-20-38-35-30-10-4-6-12-33(30)40-34-13-7-5-11-31(34)35/h4,6,10,12,14-19,24-25H,2-3,5,7-9,11,13,20-23H2,1H3,(H,38,40)(H,39,42)
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1.70n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of equine serum BChE by Lineweaver Burk reciprocal plot analysis in presence of acetylcholine


Bioorg Med Chem 21: 2462-70 (2013)


Article DOI: 10.1016/j.bmc.2013.03.005
BindingDB Entry DOI: 10.7270/Q2319X82
More data for this
Ligand-Target Pair
EDNRA


()
BDBM50117910
PNG
(4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-...)
Show SMILES CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(c(CN2CCC(C)(C)C2=O)c1)-c1ccccc1S(=O)(=O)Nc1onc(C)c1C
Show InChI InChI=1S/C36H45N5O5S/c1-6-7-14-31-37-36(17-10-11-18-36)34(43)41(31)22-26-15-16-28(27(21-26)23-40-20-19-35(4,5)33(40)42)29-12-8-9-13-30(29)47(44,45)39-32-24(2)25(3)38-46-32/h8-9,12-13,15-16,21,39H,6-7,10-11,14,17-20,22-23H2,1-5H3
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1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity at endothelin receptor subtype A


Bioorg Med Chem 20: 4661-7 (2012)


Article DOI: 10.1016/j.bmc.2012.06.011
BindingDB Entry DOI: 10.7270/Q2G73FS6
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160146
PNG
(2,6-Dimethyl-4-(4-nitro-phenyl)-1,4-dihydro-pyridi...)
Show SMILES CC1=NC(C)=C(C(C1C(N)=O)c1ccc(cc1)[N+]([O-])=O)C(=O)NCCCCN1CCC(CC1)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C36H41N5O4/c1-25-31(34(37)42)33(27-15-17-30(18-16-27)41(44)45)32(26(2)39-25)35(43)38-21-9-10-22-40-23-19-36(20-24-40,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-8,11-18,31,33H,9-10,19-24H2,1-2H3,(H2,37,42)(H,38,43)
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1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50174571
PNG
(CHEMBL3809310)
Show SMILES [Br-].Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3C[N+]3(CC=C)CCCC3)c2c1
Show InChI InChI=1S/C27H30ClN2O2.BrH/c1-2-13-30(14-5-6-15-30)18-25-21-8-4-3-7-19(21)11-12-29(25)27(32)24-17-26(31)22-10-9-20(28)16-23(22)24;/h2-4,7-10,16,24-25H,1,5-6,11-15,17-18H2;1H/q+1;/p-1
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1.90n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM82517
PNG
(2-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-...)
Show SMILES COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1
Show InChI InChI=1S/C23H27N3O3/c1-29-21-11-5-4-10-20(21)25-16-14-24(15-17-25)12-6-7-13-26-22(27)18-8-2-3-9-19(18)23(26)28/h2-5,8-11H,6-7,12-17H2,1H3
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2n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160159
PNG
(2-{3-[4-(5-Chloro-2-methoxy-phenyl)-piperazin-1-yl...)
Show SMILES COc1ccc(Cl)cc1N1CCN(CCCNc2nccc(n2)C(N)=O)CC1
Show InChI InChI=1S/C19H25ClN6O2/c1-28-17-4-3-14(20)13-16(17)26-11-9-25(10-12-26)8-2-6-22-19-23-7-5-15(24-19)18(21)27/h3-5,7,13H,2,6,8-12H2,1H3,(H2,21,27)(H,22,23,24)
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2n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.10n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometr...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50138279
PNG
(CHEMBL3752467)
Show SMILES C(CCCNCc1cc2ccccc2o1)CCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C29H35N3O/c1(2-10-18-30-21-23-20-22-12-4-9-17-28(22)33-23)3-11-19-31-29-24-13-5-7-15-26(24)32-27-16-8-6-14-25(27)29/h4-5,7,9,12-13,15,17,20,30H,1-3,6,8,10-11,14,16,18-19,21H2,(H,31,32)
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2.20n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of Torpedo californica AChE using ATCh as substrate preincubated for 90 mins followed by substrate addition by potentiometric ...


J Med Chem 59: 114-31 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01119
BindingDB Entry DOI: 10.7270/Q2S75J5X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50099322
PNG
(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1
Show InChI InChI=1S/C25H26N4O3S/c1-32-21-10-6-5-9-20(21)28-14-11-27(12-15-28)13-16-29-24(30)22-19(18-7-3-2-4-8-18)17-33-23(22)26-25(29)31/h2-10,17H,11-16H2,1H3,(H,26,31)
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2.60n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50300041
PNG
(7-(3-(dimethylamino)propoxy)-6-methoxy-2-(4-methyl...)
Show SMILES COc1cc2c(NC3CCN(C)CC3)nc(nc2cc1OCCCN(C)C)N1CCCN(C)CC1
Show InChI InChI=1S/C26H43N7O2/c1-30(2)10-7-17-35-24-19-22-21(18-23(24)34-5)25(27-20-8-13-32(4)14-9-20)29-26(28-22)33-12-6-11-31(3)15-16-33/h18-20H,6-17H2,1-5H3,(H,27,28,29)
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2.60n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of G9a (unknown origin) using histone H3 (1 to 25 residues) as substrate preincubated for 2 mins followed by substrate addition measured f...


Bioorg Med Chem 24: 6102-6108 (2016)


Article DOI: 10.1016/j.bmc.2016.09.071
BindingDB Entry DOI: 10.7270/Q29C70D7
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50001885
PNG
((risperidone)3-{2-[4-(6-Fluoro-benzo[d]isoxazol-3-...)
Show SMILES Cc1nc2CCCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12
Show InChI InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
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2.80n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (human))
BDBM50174572
PNG
(CHEMBL3809782)
Show SMILES [Br-].Clc1ccc2C(=O)CC(C(=O)N3CCc4ccccc4C3C[N+]3(CC4CC4)CCCC3)c2c1
Show InChI InChI=1S/C28H32ClN2O2.BrH/c29-21-9-10-23-24(15-21)25(16-27(23)32)28(33)30-12-11-20-5-1-2-6-22(20)26(30)18-31(13-3-4-14-31)17-19-7-8-19;/h1-2,5-6,9-10,15,19,25-26H,3-4,7-8,11-14,16-18H2;1H/q+1;/p-1
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3.60n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting ana...


Bioorg Med Chem 24: 2964-2970 (2016)


Article DOI: 10.1016/j.bmc.2016.05.002
BindingDB Entry DOI: 10.7270/Q2P84DTT
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50353128
PNG
(CHEMBL1231795)
Show SMILES COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN1CCCC1)C1CCCCC1
Show InChI InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)
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3.70n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Competitive inhibition of G9a (unknown origin) by Morrison plot analysis in presence of histone H3 (1 to 25 residues)


Bioorg Med Chem 24: 6102-6108 (2016)


Article DOI: 10.1016/j.bmc.2016.09.071
BindingDB Entry DOI: 10.7270/Q29C70D7
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50773
PNG
(1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphtha...)
Show SMILES COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
Show InChI InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
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3.70n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50301021
PNG
((+)-dihydrotetrabenzaine | CHEMBL576222)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
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3.96n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50050917
PNG
(CHEMBL42539 | [2-(2,6-Dimethoxy-phenoxy)-ethyl]-(3...)
Show SMILES COc1cccc(OC)c1OCCNCC1Oc2ccccc2OC1c1ccc(C)cc1
Show InChI InChI=1S/C26H29NO5/c1-18-11-13-19(14-12-18)25-24(31-20-7-4-5-8-21(20)32-25)17-27-15-16-30-26-22(28-2)9-6-10-23(26)29-3/h4-14,24-25,27H,15-17H2,1-3H3
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4.10n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50099325
PNG
(3-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-...)
Show SMILES COc1ccccc1N1CCN(CCn2c(=O)[nH]c3scc(-c4cccc(C)c4)c3c2=O)CC1
Show InChI InChI=1S/C26H28N4O3S/c1-18-6-5-7-19(16-18)20-17-34-24-23(20)25(31)30(26(32)27-24)15-12-28-10-13-29(14-11-28)21-8-3-4-9-22(21)33-2/h3-9,16-17H,10-15H2,1-2H3,(H,27,32)
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4.20n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50160147
PNG
(CHEMBL282214 | SNAP-5036 | [2-(4-Methoxy-phenyl)-e...)
Show SMILES COc1ccc(CCNCC2CCc3ccccc3C2)cc1
Show InChI InChI=1S/C20H25NO/c1-22-20-10-7-16(8-11-20)12-13-21-15-17-6-9-18-4-2-3-5-19(18)14-17/h2-5,7-8,10-11,17,21H,6,9,12-15H2,1H3
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4.40n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding constant measured against Alpha-1A adrenergic receptor in human prostate; ++:moderately active


Bioorg Med Chem Lett 15: 657-64 (2005)


Article DOI: 10.1016/j.bmcl.2004.11.032
BindingDB Entry DOI: 10.7270/Q2SN08GW
More data for this
Ligand-Target Pair
Vesicular monoamine transporter 2 (VMAT2)


(Rattus norvegicus (Rat))
BDBM50048891
PNG
((3R,11bR)-3-Isobutyl-9,10-dimethoxy-1,3,4,6,7,11b-...)
Show SMILES COc1cc2CCN3C[C@@H](CC(C)C)C(=O)C[C@@H]3c2cc1OC
Show InChI InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1
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4.47n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Displacement of [3H]DHTBZ from Sprague-Dawley rat striatum VMAT2 after 1 hr by liquid scintillation counting


Eur J Med Chem 46: 1841-8 (2011)


Article DOI: 10.1016/j.ejmech.2011.02.046
BindingDB Entry DOI: 10.7270/Q2251JHP
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Eur J Med Chem 57: 21-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.016
BindingDB Entry DOI: 10.7270/Q2D50P1S
More data for this
Ligand-Target Pair
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