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PubMed code 26425784

Compile data set for download or QSAR
Found 24 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
Cocaine esterase


(Homo sapiens (Human))		BDBM50130903
PNG
(CHEMBL3632950)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CC(=O)C=C2C |r,c:36,t:11|
Show InChI InChI=1S/C29H46O5/c1-16(13-23(32)25(33)26(3,4)34)19-8-10-28(6)21(19)14-22(31)24-27(5)15-18(30)12-17(2)20(27)9-11-29(24,28)7/h12,16,20,22-25,31-34H,8-11,13-15H2,1-7H3/t16-,20+,22+,23+,24+,25-,27+,28+,29+/m1/s1
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 1.76E+3n/an/an/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Fixed inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by Dixon and Lineweaver-Burk plot analysis

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130903
PNG
(CHEMBL3632950)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CC(=O)C=C2C |r,c:36,t:11|
Show InChI InChI=1S/C29H46O5/c1-16(13-23(32)25(33)26(3,4)34)19-8-10-28(6)21(19)14-22(31)24-27(5)15-18(30)12-17(2)20(27)9-11-29(24,28)7/h12,16,20,22-25,31-34H,8-11,13-15H2,1-7H3/t16-,20+,22+,23+,24+,25-,27+,28+,29+/m1/s1
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n/an/a 2.02E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130915
PNG
(CHEBI:3122 | CHEMBL1231178)
Show SMILES OP(=O)(Oc1ccc(cc1)[N+]([O-])=O)Oc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)
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n/an/a 4.03E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130901
PNG
(CHEMBL3632948)
Show SMILES [H][C@@]1(CC[C@@]2(C)C1=CC=C1[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@]21C)[C@H](C)CC[C@H](O)C(C)(C)O |r,t:7,9|
Show InChI InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-29(7)21(20)10-11-23-28(6)16-15-24(31)26(2,3)22(28)14-18-30(23,29)8/h10-11,19-20,22,25,32-33H,9,12-18H2,1-8H3/t19-,20-,22+,25+,28+,29+,30+/m1/s1
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n/an/a 4.58E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130908
PNG
(CHEMBL3632954)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(CCC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CCC(=O)C2(C)C |r,t:10|
Show InChI InChI=1S/C30H50O4/c1-18(17-21(31)25(33)27(4,5)34)19-11-15-29(7)20(19)9-10-23-28(6)14-13-24(32)26(2,3)22(28)12-16-30(23,29)8/h18,21-23,25,31,33-34H,9-17H2,1-8H3/t18-,21+,22+,23+,25-,28+,29+,30+/m1/s1
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n/an/a 4.63E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130884
PNG
(CHEMBL3632946)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)OCC)[C@@]1(C)CCC(=O)C2(C)C |r,t:11|
Show InChI InChI=1S/C32H54O5/c1-10-37-29(5,6)27(36)23(34)17-19(2)20-11-15-31(8)21(20)18-22(33)26-30(7)14-13-25(35)28(3,4)24(30)12-16-32(26,31)9/h19,22-24,26-27,33-34,36H,10-18H2,1-9H3/t19-,22+,23+,24+,26+,27-,30+,31+,32+/m1/s1
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n/an/a 4.72E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130919
PNG
(CHEMBL3632942)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](O)[C@H](O)C(C)=C)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C30H44O4/c1-17(2)26(34)20(31)15-18(3)25-19-9-10-23-28(6)13-12-24(33)27(4,5)22(28)11-14-29(23,7)30(19,8)16-21(25)32/h9-10,18,20,22-23,26,31,34H,1,11-16H2,2-8H3/t18-,20+,22+,23+,26-,28+,29+,30+/m1/s1
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n/an/a 8.68E+3n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130922
PNG
(CHEMBL3632941)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)CC(=O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C30H44O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,21-22,25,34-35H,11-16H2,1-8H3/t17-,21+,22+,25+,28+,29+,30+/m1/s1
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n/an/a 1.01E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130905
PNG
(CHEMBL3632952)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@H](OC(C)=O)C(C)(C)O)[C@@]1(C)CCC(=O)C2(C)C |r,t:11|
Show InChI InChI=1S/C32H52O6/c1-18(16-23(35)27(29(5,6)37)38-19(2)33)20-10-14-31(8)21(20)17-22(34)26-30(7)13-12-25(36)28(3,4)24(30)11-15-32(26,31)9/h18,22-24,26-27,34-35,37H,10-17H2,1-9H3/t18-,22+,23+,24+,26+,27+,30+,31+,32+/m1/s1
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n/an/a 1.08E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130913
PNG
(CHEMBL3632958)
Show SMILES [H][C@]12C[C@@]3(C)C(C[C@H](O)[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]34C)=C1[C@H](C)C[C@]([H])(O2)[C@@H](O)C(C)=C |r,c:28|
Show InChI InChI=1S/C30H46O4/c1-16(2)25(33)20-13-17(3)24-18-14-19(31)26-28(6)11-10-23(32)27(4,5)22(28)9-12-29(26,7)30(18,8)15-21(24)34-20/h17,19-22,25-26,31,33H,1,9-15H2,2-8H3/t17-,19+,20+,21+,22+,25+,26+,28+,29+,30+/m1/s1
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n/an/a 1.09E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130911
PNG
(CHEMBL3632956)
Show SMILES [H][C@]12C[C@@]3(C)C(C=C[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]34C)=C1[C@H](C)C[C@]([H])(O2)[C@@H](O)C(C)(C)O |r,c:6,27|
Show InChI InChI=1S/C30H46O4/c1-17-15-19(25(32)27(4,5)33)34-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(31)26(2,3)21(28)11-14-29(22,30)7/h9-10,17,19-22,25,32-33H,11-16H2,1-8H3/t17-,19+,20+,21+,22+,25-,28+,29+,30+/m1/s1
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n/an/a 1.73E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130894
PNG
(CHEMBL3632627)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(CCC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@H](O)C(C)=C)[C@@]1(C)CCC(=O)C2(C)C |r,t:10|
Show InChI InChI=1S/C30H48O3/c1-18(2)26(33)22(31)17-19(3)20-11-15-29(7)21(20)9-10-24-28(6)14-13-25(32)27(4,5)23(28)12-16-30(24,29)8/h19,22-24,26,31,33H,1,9-17H2,2-8H3/t19-,22+,23+,24+,26-,28+,29+,30+/m1/s1
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n/an/a 1.74E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130914
PNG
(CHEMBL3632959)
Show SMILES [H][C@@]12CC3=C(CC[C@]3(C)[C@@]3(C)CC[C@@]([H])(C(C)(C)C(O)=O)[C@](C)(CC(=O)O1)[C@]23[H])[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O |r,t:3|
Show InChI InChI=1S/C30H48O7/c1-16(13-19(31)24(33)27(4,5)36)17-9-11-29(7)18(17)14-20-23-28(6,15-22(32)37-20)21(10-12-30(23,29)8)26(2,3)25(34)35/h16,19-21,23-24,31,33,36H,9-15H2,1-8H3,(H,34,35)/t16-,19+,20+,21+,23+,24-,28+,29+,30+/m1/s1
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n/an/a 2.09E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130906
PNG
(CHEMBL3632953)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C30H46O5/c1-17(15-19(31)25(34)27(4,5)35)24-18-9-10-22-28(6)13-12-23(33)26(2,3)21(28)11-14-29(22,7)30(18,8)16-20(24)32/h9-10,17,19,21-22,25,31,34-35H,11-16H2,1-8H3/t17-,19+,21+,22+,25+,28+,29+,30+/m1/s1
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n/an/a 2.27E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130912
PNG
(CHEMBL3632957)
Show SMILES [H][C@]12C[C@@]3(C)C(C=C[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]34C)=C1[C@H](C)C[C@]([H])(O2)[C@@H](OC(C)=O)C(C)(C)O |r,c:6,27|
Show InChI InChI=1S/C32H48O5/c1-18-16-21(27(29(5,6)35)36-19(2)33)37-22-17-32(9)20(26(18)22)10-11-24-30(7)14-13-25(34)28(3,4)23(30)12-15-31(24,32)8/h10-11,18,21-24,27,35H,12-17H2,1-9H3/t18-,21+,22+,23+,24+,27-,30+,31+,32+/m1/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130900
PNG
(CHEMBL3632947)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(C=C[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CCC(=O)C2(C)C |r,c:13,t:11|
Show InChI InChI=1S/C30H48O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h9,13,17,20-22,24-25,31-32,34-35H,10-12,14-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
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n/an/a 2.57E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130918
PNG
(CHEMBL3632943)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](OC(C)=O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C32H48O6/c1-18(16-22(38-19(2)33)27(36)29(5,6)37)26-20-10-11-24-30(7)14-13-25(35)28(3,4)23(30)12-15-31(24,8)32(20,9)17-21(26)34/h10-11,18,22-24,27,36-37H,12-17H2,1-9H3/t18-,22+,23+,24+,27+,30+,31+,32+/m1/s1
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n/an/a 3.34E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130909
PNG
(CHEMBL2074634)
Show SMILES [H][C@]12CCC3C(C)(C)C(=O)CC[C@]3(C)[C@]1([H])[C@@H](O)CC1=C(CC[C@]21C)[C@H](C)C[C@](O)(CC(O)=O)C1OC1(C)C |r,t:21|
Show InChI InChI=1S/C31H48O6/c1-17(15-31(36,16-24(34)35)26-28(4,5)37-26)18-10-12-29(6)19-8-9-22-27(2,3)23(33)11-13-30(22,7)25(19)21(32)14-20(18)29/h17,19,21-22,25-26,32,36H,8-16H2,1-7H3,(H,34,35)/t17-,19+,21+,22?,25+,26?,29-,30+,31+/m1/s1
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n/an/a 3.62E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130910
PNG
(CHEMBL3632955)
Show SMILES [H][C@]12C[C@@]3(C)C(C[C@H](O)[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]34C)=C1[C@H](C)C[C@H](OC(C)=O)[C@H](O2)C(C)(C)O |r,c:28|
Show InChI InChI=1S/C32H50O6/c1-17-14-21(37-18(2)33)27(29(5,6)36)38-22-16-32(9)19(25(17)22)15-20(34)26-30(7)12-11-24(35)28(3,4)23(30)10-13-31(26,32)8/h17,20-23,26-27,34,36H,10-16H2,1-9H3/t17-,20+,21+,22+,23+,26+,27+,30+,31+,32+/m1/s1
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n/an/a 4.11E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130902
PNG
(CHEMBL3632949)
Show SMILES [H][C@]12C[C@@]3(C)C(C=C[C@@]4([H])[C@@]5(C)CCC(=O)C(C)(C)[C@]5([H])CC[C@]34C)=C1[C@H](C)CC(=O)[C@H](O2)C(C)(C)O |r,c:6,27|
Show InChI InChI=1S/C30H44O4/c1-17-15-19(31)25(27(4,5)33)34-20-16-30(8)18(24(17)20)9-10-22-28(6)13-12-23(32)26(2,3)21(28)11-14-29(22,30)7/h9-10,17,20-22,25,33H,11-16H2,1-8H3/t17-,20+,21+,22+,25+,28+,29+,30+/m1/s1
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n/an/a 5.88E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130904
PNG
(CHEMBL3632951)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])(C=CC4=C(C(C)=O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:8,10|
Show InChI InChI=1S/C24H32O3/c1-14(25)20-15-7-8-18-22(4)11-10-19(27)21(2,3)17(22)9-12-23(18,5)24(15,6)13-16(20)26/h7-8,17-18H,9-13H2,1-6H3/t17-,18-,22-,23-,24-/m0/s1
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n/an/a 7.16E+4n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130916
PNG
(CHEMBL3632945)
Show SMILES [H][C@@]1(OC1(C)C)[C@@H](O)C[C@](C)(O)C1=C2C[C@H](O)[C@@]3([H])[C@@]4(C)CCC(=O)C(C)(C)[C@]4([H])CC[C@]3(C)[C@@]2(C)CC1=O |r,c:13|
Show InChI InChI=1S/C30H46O6/c1-25(2)20-9-12-28(6)23(27(20,5)11-10-21(25)34)17(31)13-16-22(18(32)14-29(16,28)7)30(8,35)15-19(33)24-26(3,4)36-24/h17,19-20,23-24,31,33,35H,9-15H2,1-8H3/t17-,19-,20-,23-,24+,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130917
PNG
(CHEMBL3632944)
Show SMILES [H][C@@]12CC(=O)[C@@]3(C)[C@@]([H])(C=CC4=C([C@H](C)C[C@H](O)[C@H](O)C(C)(C)O)C(=O)C[C@]34C)[C@@]1(C)CCC(=O)C2(C)C |r,c:9,11|
Show InChI InChI=1S/C30H44O6/c1-16(13-18(31)25(35)27(4,5)36)24-17-9-10-20-28(6)12-11-22(33)26(2,3)21(28)14-23(34)30(20,8)29(17,7)15-19(24)32/h9-10,16,18,20-21,25,31,35-36H,11-15H2,1-8H3/t16-,18+,20+,21+,25+,28-,29+,30-/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
Cocaine esterase


(Homo sapiens (Human))		BDBM50130907
PNG
(ALISOL A)
Show SMILES [H][C@@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)CC4=C(CC[C@]34C)[C@H](C)C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(C)CCC(=O)C2(C)C |r,t:11|
Show InChI InChI=1S/C30H50O5/c1-17(15-21(32)25(34)27(4,5)35)18-9-13-29(7)19(18)16-20(31)24-28(6)12-11-23(33)26(2,3)22(28)10-14-30(24,29)8/h17,20-22,24-25,31-32,34-35H,9-16H2,1-8H3/t17-,20+,21+,22+,24+,25-,28+,29+,30+/m1/s1
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n/an/a 1.00E+5n/an/an/an/an/an/a



Liaoning University of Traditional Chinese Medicine

Curated by ChEMBL


Assay Description
Inhibition of human carboxylesterase 2 using 4-benzoyl-N-butyl-1,8-naphthalimide as substrate by fluorescence assay

J Nat Prod 78: 2372-80 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00321
BindingDB Entry DOI: 10.7270/Q20K2BDR
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%