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Compile Data Set for Download or QSAR

Found 112 hits with Last Name = 'jiang' and Initial = 'fc'   
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
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393864
PNG
(CHEMBL2158116)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C29H33N5OS/c1-2-34(19-27(35)33-29-32-26(20-36-29)21-11-4-3-5-12-21)18-10-17-30-28-22-13-6-8-15-24(22)31-25-16-9-7-14-23(25)28/h3-6,8,11-13,15,20H,2,7,9-10,14,16-19H2,1H3,(H,30,31)(H,32,33,35)
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n/an/a 0.0447n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393868
PNG
(CHEMBL2158112)
Show SMILES O=C(CCC(=O)Nc1nc(cs1)-c1ccccc1)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H37N5O2S/c38-29(18-19-30(39)37-32-36-28(22-40-32)23-12-4-3-5-13-23)33-20-10-1-2-11-21-34-31-24-14-6-8-16-26(24)35-27-17-9-7-15-25(27)31/h3-6,8,12-14,16,22H,1-2,7,9-11,15,17-21H2,(H,33,38)(H,34,35)(H,36,37,39)
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n/an/a 0.355n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393858
PNG
(CHEMBL2158122)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccc(OC)cc1
Show InChI InChI=1S/C31H37N5O2S/c1-3-36(20-17-29(37)35-31-34-28(21-39-31)22-13-15-23(38-2)16-14-22)19-8-18-32-30-24-9-4-6-11-26(24)33-27-12-7-5-10-25(27)30/h4,6,9,11,13-16,21H,3,5,7-8,10,12,17-20H2,1-2H3,(H,32,33)(H,34,35,37)
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n/an/a 0.479n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393867
PNG
(CHEMBL2158113)
Show SMILES O=C(CCCC(=O)Nc1nc(cs1)-c1ccccc1)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C31H35N5O2S/c37-28(17-10-18-29(38)36-31-35-27(21-39-31)22-11-2-1-3-12-22)32-19-8-9-20-33-30-23-13-4-6-15-25(23)34-26-16-7-5-14-24(26)30/h1-4,6,11-13,15,21H,5,7-10,14,16-20H2,(H,32,37)(H,33,34)(H,35,36,38)
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n/an/a 0.550n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393870
PNG
(CHEMBL2158110)
Show SMILES O=C(CCC(=O)Nc1nc(cs1)-c1ccccc1)NCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C30H33N5O2S/c36-27(16-17-28(37)35-30-34-26(20-38-30)21-10-2-1-3-11-21)31-18-8-9-19-32-29-22-12-4-6-14-24(22)33-25-15-7-5-13-23(25)29/h1-4,6,10-12,14,20H,5,7-9,13,15-19H2,(H,31,36)(H,32,33)(H,34,35,37)
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n/an/a 0.603n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27707
PNG
(4-{1-[3-(8-chloro-4-oxo-3,4-dihydroquinazolin-2-yl...)
Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(cc1)C#N)[nH]c2=O |c:16|
Show InChI InChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29)
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n/an/a 3n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165496
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Cc1cc(O)n(c1O)-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(2.63,-45.05,;1.1,-44.9,;.32,-43.57,;-1.18,-43.9,;-2.34,-42.88,;-1.33,-45.44,;.08,-46.05,;.41,-47.56,;-2.66,-46.22,;-3.99,-45.46,;-5.31,-46.24,;-6.65,-45.47,;-6.65,-43.93,;-5.32,-43.16,;-5.32,-41.61,;-6.67,-40.84,;-6.68,-39.3,;-8,-41.62,;-9.34,-40.86,;-10.66,-41.63,;-10.67,-43.18,;-9.33,-43.95,;-7.99,-43.17,;-5.31,-47.78,;-3.98,-48.54,;-2.65,-47.77,;-1.31,-48.53,)|
Show InChI InChI=1S/C20H16FN3O3/c1-11-8-18(25)24(20(11)27)17-10-12(6-7-15(17)21)9-16-13-4-2-3-5-14(13)19(26)23-22-16/h2-8,10,25,27H,9H2,1H3,(H,23,26)
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n/an/a 3.80n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 3.80n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum butyrylcholine esterase using butyrylcholine chloride as substrate incubated for 5 mins prior to substrate addition measur...


J Med Chem 55: 3588-92 (2012)


Article DOI: 10.1021/jm300124p
BindingDB Entry DOI: 10.7270/Q2QJ7JBD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 3.80n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165488
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1N1C(=O)CCCC1=O
Show InChI InChI=1S/C20H16FN3O3/c21-15-9-8-12(11-17(15)24-18(25)6-3-7-19(24)26)10-16-13-4-1-2-5-14(13)20(27)23-22-16/h1-2,4-5,8-9,11H,3,6-7,10H2,(H,23,27)
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n/an/a 4.10n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393857
PNG
(CHEMBL2158123)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H34ClN5OS/c1-2-36(19-16-28(37)35-30-34-27(20-38-30)21-12-14-22(31)15-13-21)18-7-17-32-29-23-8-3-5-10-25(23)33-26-11-6-4-9-24(26)29/h3,5,8,10,12-15,20H,2,4,6-7,9,11,16-19H2,1H3,(H,32,33)(H,34,35,37)
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n/an/a 4.17n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165486
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F |(35.28,-33.78,;34.95,-32.28,;35.97,-31.13,;35.19,-29.8,;33.69,-30.13,;32.54,-29.11,;33.55,-31.67,;32.22,-32.45,;30.88,-31.69,;29.56,-32.47,;28.22,-31.7,;28.22,-30.16,;29.56,-29.39,;29.55,-27.84,;28.2,-27.07,;28.19,-25.53,;26.87,-27.85,;25.53,-27.09,;24.21,-27.86,;24.21,-29.4,;25.54,-30.17,;26.88,-29.4,;29.56,-34,;30.89,-34.77,;32.23,-33.99,;33.56,-34.76,)|
Show InChI InChI=1S/C19H14FN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)
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Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393859
PNG
(CHEMBL2158121)
Show SMILES CCN(CCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C30H35N5OS/c1-2-35(20-17-28(36)34-30-33-27(21-37-30)22-11-4-3-5-12-22)19-10-18-31-29-23-13-6-8-15-25(23)32-26-16-9-7-14-24(26)29/h3-6,8,11-13,15,21H,2,7,9-10,14,16-20H2,1H3,(H,31,32)(H,33,34,36)
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n/an/a 6.03n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393855
PNG
(CHEMBL2158125)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccc(OC)cc1
Show InChI InChI=1S/C32H39N5O2S/c1-3-37(21-18-30(38)36-32-35-29(22-40-32)23-14-16-24(39-2)17-15-23)20-9-8-19-33-31-25-10-4-6-12-27(25)34-28-13-7-5-11-26(28)31/h4,6,10,12,14-17,22H,3,5,7-9,11,13,18-21H2,1-2H3,(H,33,34)(H,35,36,38)
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n/an/a 6.61n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165498
PNG
(1-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1cc(c(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)-c1ccccc1 |(14.66,-43.53,;15.81,-44.55,;17.31,-44.22,;18.09,-45.55,;17.07,-46.7,;17.4,-48.2,;15.67,-46.09,;14.34,-46.87,;13,-46.11,;11.68,-46.89,;10.34,-46.12,;10.34,-44.58,;11.68,-43.8,;11.67,-42.26,;10.32,-41.48,;10.31,-39.94,;8.99,-42.27,;7.65,-41.51,;6.33,-42.28,;6.33,-43.82,;7.66,-44.59,;9,-43.82,;11.68,-48.42,;13.01,-49.19,;14.35,-48.41,;15.68,-49.18,;19.63,-45.56,;20.38,-46.9,;21.92,-46.92,;22.71,-45.59,;21.94,-44.24,;20.41,-44.23,)|
Show InChI InChI=1S/C25H18FN3O3/c26-20-11-10-15(12-21-17-8-4-5-9-18(17)24(31)28-27-21)13-22(20)29-23(30)14-19(25(29)32)16-6-2-1-3-7-16/h1-11,13-14,30,32H,12H2,(H,28,31)
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n/an/a 6.80n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165478
PNG
(1-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phe...)
Show SMILES Oc1ccc(O)n1-c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C19H15N3O3/c23-17-8-9-18(24)22(17)13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)19(25)21-20-16/h1-10,23-24H,11H2,(H,21,25)
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n/an/a 12n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27708
PNG
(8-chloro-2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahyd...)
Show SMILES Fc1ccc(cc1)C1=CCN(CCCc2nc3c(Cl)cccc3c(=O)[nH]2)CC1 |t:8|
Show InChI InChI=1S/C22H21ClFN3O/c23-19-4-1-3-18-21(19)25-20(26-22(18)28)5-2-12-27-13-10-16(11-14-27)15-6-8-17(24)9-7-15/h1,3-4,6-10H,2,5,11-14H2,(H,25,26,28)
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n/an/a 13n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393862
PNG
(CHEMBL2158118)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C30H35N5OS/c1-2-35(20-28(36)34-30-33-27(21-37-30)22-12-4-3-5-13-22)19-11-10-18-31-29-23-14-6-8-16-25(23)32-26-17-9-7-15-24(26)29/h3-6,8,12-14,16,21H,2,7,9-11,15,17-20H2,1H3,(H,31,32)(H,33,34,36)
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n/an/a 14.8n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27709
PNG
(2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin...)
Show SMILES Cc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(F)cc1)[nH]c2=O |c:16|
Show InChI InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)
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n/an/a 16n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393866
PNG
(CHEMBL2158114)
Show SMILES Clc1ccc(cc1)-c1csc(NC(=O)CCC(=O)NCCCCNc2c3CCCCc3nc3ccccc23)n1
Show InChI InChI=1S/C30H32ClN5O2S/c31-21-13-11-20(12-14-21)26-19-39-30(35-26)36-28(38)16-15-27(37)32-17-5-6-18-33-29-22-7-1-3-9-24(22)34-25-10-4-2-8-23(25)29/h1,3,7,9,11-14,19H,2,4-6,8,10,15-18H2,(H,32,37)(H,33,34)(H,35,36,38)
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n/an/a 16.6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393856
PNG
(CHEMBL2158124)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C31H37N5OS/c1-2-36(21-18-29(37)35-31-34-28(22-38-31)23-12-4-3-5-13-23)20-11-10-19-32-30-24-14-6-8-16-26(24)33-27-17-9-7-15-25(27)30/h3-6,8,12-14,16,22H,2,7,9-11,15,17-21H2,1H3,(H,32,33)(H,34,35,37)
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n/an/a 18.2n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165472
PNG
(1-(2-chloro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Oc1ccc(O)n1-c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1Cl |(18.5,-33.78,;18.16,-32.28,;19.19,-31.13,;18.41,-29.8,;16.9,-30.13,;15.75,-29.11,;16.76,-31.67,;15.43,-32.45,;14.1,-31.69,;12.77,-32.47,;11.44,-31.7,;11.43,-30.16,;12.77,-29.39,;12.76,-27.84,;11.42,-27.07,;11.41,-25.53,;10.09,-27.85,;8.75,-27.09,;7.42,-27.86,;7.42,-29.4,;8.75,-30.17,;10.1,-29.4,;12.77,-34,;14.11,-34.77,;15.44,-33.99,;16.78,-34.76,)|
Show InChI InChI=1S/C19H14ClN3O3/c20-14-6-5-11(10-16(14)23-17(24)7-8-18(23)25)9-15-12-3-1-2-4-13(12)19(26)22-21-15/h1-8,10,24-25H,9H2,(H,22,26)
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n/an/a 19n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165477
PNG
(CHEMBL371425 | N-(3-((4-oxo-3,4-dihydrophthalazin-...)
Show SMILES CCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C18H17N3O2/c1-2-17(22)19-13-7-5-6-12(10-13)11-16-14-8-3-4-9-15(14)18(23)21-20-16/h3-10H,2,11H2,1H3,(H,19,22)(H,21,23)
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n/an/a 20n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393861
PNG
(CHEMBL2158119)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CC(=O)Nc1nc(cs1)-c1ccc(OC)cc1
Show InChI InChI=1S/C31H37N5O2S/c1-3-36(20-29(37)35-31-34-28(21-39-31)22-14-16-23(38-2)17-15-22)19-9-8-18-32-30-24-10-4-6-12-26(24)33-27-13-7-5-11-25(27)30/h4,6,10,12,14-17,21H,3,5,7-9,11,13,18-20H2,1-2H3,(H,32,33)(H,34,35,37)
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n/an/a 20.4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27705
PNG
(2-[3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)prop...)
Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccccc2)nc2ccccc12 |c:10|
Show InChI InChI=1S/C22H23N3O/c26-22-19-9-4-5-10-20(19)23-21(24-22)11-6-14-25-15-12-18(13-16-25)17-7-2-1-3-8-17/h1-5,7-10,12H,6,11,13-16H2,(H,23,24,26)
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n/an/a 21n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50220868
PNG
(2-(3-(4-(4-chlorophenyl)-5,6-dihydropyridin-1(2H)-...)
Show SMILES Clc1ccc(cc1)C1=CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1 |t:8|
Show InChI InChI=1S/C22H22ClN3O/c23-18-9-7-16(8-10-18)17-11-14-26(15-12-17)13-3-6-21-24-20-5-2-1-4-19(20)22(27)25-21/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,25,27)
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n/an/a 23n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50120265
PNG
(3-(2,4-Dioxo-3,4,7,8-tetrahydro-2H,5H-thiopyrano[4...)
Show SMILES COc1ccc(cc1)C(=O)CNC(=O)CCn1c2CCSCc2c(=O)[nH]c1=O
Show InChI InChI=1S/C19H21N3O5S/c1-27-13-4-2-12(3-5-13)16(23)10-20-17(24)6-8-22-15-7-9-28-11-14(15)18(25)21-19(22)26/h2-5H,6-11H2,1H3,(H,20,24)(H,21,25,26)
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n/an/a 25n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255501
PNG
(3-(2,4-dioxo-2,3,4,5,7,8-hexahydro-1H-thiopyrano[4...)
Show SMILES O=C(CCn1c2CCSCc2c(=O)[nH]c1=O)NCC(=O)c1ccc(cc1)-c1ccnnc1
Show InChI InChI=1S/C22H21N5O4S/c28-19(15-3-1-14(2-4-15)16-5-8-24-25-11-16)12-23-20(29)6-9-27-18-7-10-32-13-17(18)21(30)26-22(27)31/h1-5,8,11H,6-7,9-10,12-13H2,(H,23,29)(H,26,30,31)
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n/an/a 25n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255360
PNG
(1-Phenethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]...)
Show SMILES O=C1NCCn2c(CCc3ccccc3)nc3cccc1c23
Show InChI InChI=1S/C18H17N3O/c22-18-14-7-4-8-15-17(14)21(12-11-19-18)16(20-15)10-9-13-5-2-1-3-6-13/h1-8H,9-12H2,(H,19,22)
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n/an/a 26n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255630
PNG
(5-methyl-N-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)m...)
Show SMILES Cc1sc(nc1C(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)-c1ccccc1
Show InChI InChI=1S/C26H20N4O2S/c1-16-23(28-26(33-16)18-9-3-2-4-10-18)25(32)27-19-11-7-8-17(14-19)15-22-20-12-5-6-13-21(20)24(31)30-29-22/h2-14H,15H2,1H3,(H,27,32)(H,30,31)
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n/an/a 27n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165484
PNG
(1-(2-methoxy-5-((4-oxo-3,4-dihydrophthalazin-1-yl)...)
Show SMILES COc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1-n1c(O)ccc1O |(-3.66,1.78,;-4.47,.48,;-3.75,-.88,;-2.22,-.93,;-1.48,-2.29,;-2.3,-3.61,;-1.58,-4.97,;-.04,-5.02,;.68,-6.38,;2.21,-6.44,;3.03,-5.13,;4.57,-5.19,;2.31,-3.77,;3.13,-2.47,;2.41,-1.1,;.86,-1.05,;.05,-2.35,;.77,-3.71,;-3.85,-3.55,;-4.57,-2.19,;-6.11,-2.13,;-7.06,-3.34,;-6.64,-4.82,;-8.51,-2.81,;-8.45,-1.27,;-6.97,-.85,;-6.44,.6,)|
Show InChI InChI=1S/C20H17N3O4/c1-27-17-7-6-12(11-16(17)23-18(24)8-9-19(23)25)10-15-13-4-2-3-5-14(13)20(26)22-21-15/h2-9,11,24-25H,10H2,1H3,(H,22,26)
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n/an/a 33n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165474
PNG
(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl...)
Show SMILES CC(=O)Oc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C17H14N2O3/c1-11(20)22-13-6-4-5-12(9-13)10-16-14-7-2-3-8-15(14)17(21)19-18-16/h2-9H,10H2,1H3,(H,19,21)
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n/an/a 36n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50384894
PNG
(CHEMBL2036262)
Show SMILES CC(=O)SCCC(=O)NCCCCCCNc1c2CCCCc2nc2cc(Cl)ccc12
Show InChI InChI=1S/C24H32ClN3O2S/c1-17(29)31-15-12-23(30)26-13-6-2-3-7-14-27-24-19-8-4-5-9-21(19)28-22-16-18(25)10-11-20(22)24/h10-11,16H,2-9,12-15H2,1H3,(H,26,30)(H,27,28)
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n/an/a 42.7n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured...


J Med Chem 55: 3588-92 (2012)


Article DOI: 10.1021/jm300124p
BindingDB Entry DOI: 10.7270/Q2QJ7JBD
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255572
PNG
(((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihyd...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COC(=O)N2CCN(CC(=O)Nc3cccc4C(=O)NCc34)CC2)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C25H29N9O7/c26-21-18-22(29-11-28-21)34(12-30-18)24-20(37)19(36)16(41-24)10-40-25(39)33-6-4-32(5-7-33)9-17(35)31-15-3-1-2-13-14(15)8-27-23(13)38/h1-3,11-12,16,19-20,24,36-37H,4-10H2,(H,27,38)(H,31,35)(H2,26,28,29)/t16-,19-,20-,24-/m1/s1
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n/an/a 45n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393854
PNG
(CHEMBL2158126)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CCC(=O)Nc1nc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C31H36ClN5OS/c1-2-37(20-17-29(38)36-31-35-28(21-39-31)22-13-15-23(32)16-14-22)19-8-7-18-33-30-24-9-3-5-11-26(24)34-27-12-6-4-10-25(27)30/h3,5,9,11,13-16,21H,2,4,6-8,10,12,17-20H2,1H3,(H,33,34)(H,35,36,38)
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n/an/a 45.7n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255502
PNG
(2-(2-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)ethyl)p...)
Show SMILES O=c1[nH]c2ccc(CCN3CCC(=CC3)c3ccccc3)cc2c2ccccc12 |c:12|
Show InChI InChI=1S/C26H24N2O/c29-26-23-9-5-4-8-22(23)24-18-19(10-11-25(24)27-26)12-15-28-16-13-21(14-17-28)20-6-2-1-3-7-20/h1-11,13,18H,12,14-17H2,(H,27,29)
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n/an/a 46n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165483
PNG
(CHEMBL381208 | N-Ethyl-3-(4-oxo-3,4-dihydro-phthal...)
Show SMILES CCNC(=O)c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C18H17N3O2/c1-2-19-17(22)13-7-5-6-12(10-13)11-16-14-8-3-4-9-15(14)18(23)21-20-16/h3-10H,2,11H2,1H3,(H,19,22)(H,21,23)
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n/an/a 50n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165471
PNG
(CHEMBL196507 | Cyclopropanecarboxylic acid [3-(4-o...)
Show SMILES O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)C1CC1
Show InChI InChI=1S/C19H17N3O2/c23-18(13-8-9-13)20-14-5-3-4-12(10-14)11-17-15-6-1-2-7-16(15)19(24)22-21-17/h1-7,10,13H,8-9,11H2,(H,20,23)(H,22,24)
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n/an/a 55n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50240980
PNG
(CHEMBL372450 | N-(3-((4-oxo-3,4-dihydrophthalazin-...)
Show SMILES O=C(Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)c1ccc(s1)-c1ccsc1
Show InChI InChI=1S/C24H17N3O2S2/c28-23-19-7-2-1-6-18(19)20(26-27-23)13-15-4-3-5-17(12-15)25-24(29)22-9-8-21(31-22)16-10-11-30-14-16/h1-12,14H,13H2,(H,25,29)(H,27,28)
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n/an/a 56n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255411
PNG
(1-[4-(3-Dimethylamino-propoxy)-phenyl]-8,9-dihydro...)
Show SMILES CN(C)CCCOc1ccc(cc1)-c1nc2cccc3C(=O)NCCn1c23
Show InChI InChI=1S/C21H24N4O2/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26/h3,5-10H,4,11-14H2,1-2H3,(H,22,26)
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n/an/a 63n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27716
PNG
(4-(4-(4-phenyl-5,6-dihydropyridin-1(2H)-yl)butyl)p...)
Show SMILES O=c1[nH]nc(CCCCN2CCC(=CC2)c2ccccc2)c2ccccc12 |c:12|
Show InChI InChI=1S/C23H25N3O/c27-23-21-11-5-4-10-20(21)22(24-25-23)12-6-7-15-26-16-13-19(14-17-26)18-8-2-1-3-9-18/h1-5,8-11,13H,6-7,12,14-17H2,(H,25,27)
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n/an/a 64n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 64.6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel acetylcholine esterase using acetylcholine chloride as substrate incubated for 5 mins prior to substrate addition measured...


J Med Chem 55: 3588-92 (2012)


Article DOI: 10.1021/jm300124p
BindingDB Entry DOI: 10.7270/Q2QJ7JBD
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
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n/an/a 64.6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27723
PNG
(3-(4-methoxyphenyl)quinoxaline-5-carboxamide | CHE...)
Show SMILES COc1ccc(cc1)-c1cnc2cccc(C(N)=O)c2n1
Show InChI InChI=1S/C16H13N3O2/c1-21-11-7-5-10(6-8-11)14-9-18-13-4-2-3-12(16(17)20)15(13)19-14/h2-9H,1H3,(H2,17,20)
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n/an/a 71n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50393868
PNG
(CHEMBL2158112)
Show SMILES O=C(CCC(=O)Nc1nc(cs1)-c1ccccc1)NCCCCCCNc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C32H37N5O2S/c38-29(18-19-30(39)37-32-36-28(22-40-32)23-12-4-3-5-13-23)33-20-10-1-2-11-21-34-31-24-14-6-8-16-26(24)35-27-17-9-7-15-25(27)31/h3-6,8,12-14,16,22H,1-2,7,9-11,15,17-21H2,(H,33,38)(H,34,35)(H,36,37,39)
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n/an/a 72.4n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BuChE)


(Equus caballus (Horse))
BDBM50393860
PNG
(CHEMBL2158120)
Show SMILES CCN(CCCCNc1c2CCCCc2nc2ccccc12)CC(=O)Nc1nc(cs1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H34ClN5OS/c1-2-36(19-28(37)35-30-34-27(20-38-30)21-13-15-22(31)16-14-21)18-8-7-17-32-29-23-9-3-5-11-25(23)33-26-12-6-4-10-24(26)29/h3,5,9,11,13-16,20H,2,4,6-8,10,12,17-19H2,1H3,(H,32,33)(H,34,35,37)
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n/an/a 77.6n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using butylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50393853
PNG
(CHEMBL2158127)
Show SMILES CCN(CCCCCCNc1c2CCCCc2nc2ccccc12)CC(=O)Nc1nc(cs1)-c1ccccc1
Show InChI InChI=1S/C32H39N5OS/c1-2-37(22-30(38)36-32-35-29(23-39-32)24-14-6-5-7-15-24)21-13-4-3-12-20-33-31-25-16-8-10-18-27(25)34-28-19-11-9-17-26(28)31/h5-8,10,14-16,18,23H,2-4,9,11-13,17,19-22H2,1H3,(H,33,34)(H,35,36,38)
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n/an/a 81.3n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE using acetylthiocholine chloride substrate incubated for 5 mins before substrate addition measured at 3 min interval ...


Bioorg Med Chem 20: 6513-22 (2012)


Article DOI: 10.1016/j.bmc.2012.08.040
BindingDB Entry DOI: 10.7270/Q20Z74DZ
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM27724
PNG
(3-(4-aminophenyl)quinoxaline-5-carboxamide | CHEMB...)
Show SMILES NC(=O)c1cccc2ncc(nc12)-c1ccc(N)cc1
Show InChI InChI=1S/C15H12N4O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,16H2,(H2,17,20)
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n/an/a 87n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50255795
PNG
(1-[(Benzyl-methyl-amino)-methyl]-8,9-dihydro-7H-2,...)
Show SMILES CN(Cc1nc2cccc3C(=O)NCCn1c23)Cc1ccccc1
Show InChI InChI=1S/C19H20N4O/c1-22(12-14-6-3-2-4-7-14)13-17-21-16-9-5-8-15-18(16)23(17)11-10-20-19(15)24/h2-9H,10-13H2,1H3,(H,20,24)
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n/an/a 88n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
Poly [ADP-ribose] polymerase 1


(Homo sapiens (Human))
BDBM50165481
PNG
(CHEMBL425560 | N-(3-((4-oxo-3,4-dihydrophthalazin-...)
Show SMILES CCCC(=O)Nc1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
Show InChI InChI=1S/C19H19N3O2/c1-2-6-18(23)20-14-8-5-7-13(11-14)12-17-15-9-3-4-10-16(15)19(24)22-21-17/h3-5,7-11H,2,6,12H2,1H3,(H,20,23)(H,22,24)
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n/an/a 90n/an/an/an/an/an/a



Huazhong University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of human recombinant PARP1


J Med Chem 52: 718-25 (2009)


Article DOI: 10.1021/jm800902t
BindingDB Entry DOI: 10.7270/Q2C53KPW
More data for this
Ligand-Target Pair
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