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Compile Data Set for Download or QSAR

Found 104 hits from C.N.R.S.   
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
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50378739
PNG
(SINEFUNGIN)
Show SMILES N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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4.70E+4n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using supernatant (S12) fraction


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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4.80E+4n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using supernatant (S12) fraction


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50406624
PNG
(CHEMBL2093043)
Show SMILES N[C@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7+,8-,10-,11-,14-/m1/s1
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5.40E+4n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using supernatant (S12) fraction


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50378739
PNG
(SINEFUNGIN)
Show SMILES N[C@@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1
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1.26E+5n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using protein extracted from the 12000g pellet(P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM28422
PNG
((2S)-2-amino-4-({[(2S,3S,4R,5R)-5-(6-amino-9H-puri...)
Show SMILES C[S+](CC[C@H](N)C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
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1.64E+5n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50406624
PNG
(CHEMBL2093043)
Show SMILES N[C@H](CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12
Show InChI InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7+,8-,10-,11-,14-/m1/s1
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2.36E+5n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using protein extracted from the 12000g pellet(P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50368311
PNG
(CHEMBL609345)
Show SMILES NC(CC[C@H](N)C(O)=O)C[C@H]1OC([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C14H22N4O7/c15-6(1-2-7(16)13(22)23)5-8-10(20)11(21)12(25-8)18-4-3-9(19)17-14(18)24/h3-4,6-8,10-12,20-21H,1-2,5,15-16H2,(H,22,23)(H,17,19,24)/t6?,7-,8+,10+,11+,12?/m0/s1
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1.68E+6n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using supernatant (S12) fraction


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Protein-beta-aspartate methyltransferase


(Homo sapiens)
BDBM50368311
PNG
(CHEMBL609345)
Show SMILES NC(CC[C@H](N)C(O)=O)C[C@H]1OC([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O
Show InChI InChI=1S/C14H22N4O7/c15-6(1-2-7(16)13(22)23)5-8-10(20)11(21)12(25-8)18-4-3-9(19)17-14(18)24/h3-4,6-8,10-12,20-21H,1-2,5,15-16H2,(H,22,23)(H,17,19,24)/t6?,7-,8+,10+,11+,12?/m0/s1
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2.50E+6n/an/an/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Kinetic constant was measured for PMII of Leishmania donovani promastigotes using protein extracted from the 12000 g pellet (P12).


J Med Chem 35: 63-7 (1992)


Article DOI: 10.1021/jm00079a007
BindingDB Entry DOI: 10.7270/Q2T1548J
More data for this
Ligand-Target Pair
Cholinesterase


(Homo sapiens (human))
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 0.900n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against Butyrylcholinesterase (BChE) in human serum


Bioorg Med Chem Lett 13: 2389-91 (2003)


Article DOI: 10.1016/s0960-894x(03)00397-4
BindingDB Entry DOI: 10.7270/Q22R3R2Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087161
PNG
(Alkylene Linked Bis-Galanthaminium salt derivative...)
Show SMILES COc1ccc2CN(CCCCCCCCCC[N+]3=Cc4ccc(OC)c5OC6C[C@@H](O)C=C[C@@]6(CC3)c45)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C42H55N2O6/c1-47-33-13-11-29-27-43(23-19-41-17-15-31(45)25-35(41)49-39(33)37(29)41)21-9-7-5-3-4-6-8-10-22-44-24-20-42-18-16-32(46)26-36(42)50-40-34(48-2)14-12-30(28-44)38(40)42/h11-18,27,31-32,35-36,45-46H,3-10,19-26,28H2,1-2H3/q+1/t31-,32-,35?,36-,41-,42-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
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 16n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against acetylcholinesterase (AChE) in Electrophorus electricus


Bioorg Med Chem Lett 13: 2389-91 (2003)


Article DOI: 10.1016/s0960-894x(03)00397-4
BindingDB Entry DOI: 10.7270/Q22R3R2Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087160
PNG
(Alkylene Linked Bis-Galanthaminium salt derivative...)
Show SMILES COc1ccc2CN(CCCCCCCC[N+]3=Cc4ccc(OC)c5OC6C[C@@H](O)C=C[C@@]6(CC3)c45)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C40H51N2O6/c1-45-31-11-9-27-25-41(21-17-39-15-13-29(43)23-33(39)47-37(31)35(27)39)19-7-5-3-4-6-8-20-42-22-18-40-16-14-30(44)24-34(40)48-38-32(46-2)12-10-28(26-42)36(38)40/h9-16,25,29-30,33-34,43-44H,3-8,17-24,26H2,1-2H3/q+1/t29-,30-,33?,34-,39-,40-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191431
PNG
(5-bromoindirubin-3'-oxime | CHEMBL379494)
Show SMILES Oc1[nH]c2ccc(Br)cc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-12-10(7-8)13(16(21)19-12)15-14(20-22)9-3-1-2-4-11(9)18-15/h1-7,18-19,21H
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n/an/a 28n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
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 50n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087162
PNG
(Alkylene Linked Bis-Galanthaminium salt derivative...)
Show SMILES COc1ccc2CN(CCCCCC[N+]3=Cc4ccc(OC)c5OC6C[C@@H](O)C=C[C@@]6(CC3)c45)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C38H47N2O6/c1-43-29-9-7-25-23-39(19-15-37-13-11-27(41)21-31(37)45-35(29)33(25)37)17-5-3-4-6-18-40-20-16-38-14-12-28(42)22-32(38)46-36-30(44-2)10-8-26(24-40)34(36)38/h7-14,23,27-28,31-32,41-42H,3-6,15-22,24H2,1-2H3/q+1/t27-,28-,31?,32-,37-,38-/m0/s1
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n/an/a 68n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM7401
PNG
((2 Z,3 E)-6-Bromoindirubin-3 -oxime | (3E)-6-bromo...)
Show SMILES Brc1ccc2C(C(=O)Nc2c1)c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,13,18H,(H,19,21)
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n/an/a 83n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50132003
PNG
((Z)-1H,1''H-[2,3'']Biindolylidene-3,2''-dione 3-ox...)
Show SMILES Oc1[nH]c2ccccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H
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n/an/a 100n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087163
PNG
(Alkylene Linked Bis-Galanthamine derivative | CHEM...)
Show SMILES CO[C@@H]1C[C@@H]2Oc3c4c(CN(CCCCCCCCN5CC[C@@]67C=C[C@H](O)CC6Oc6c7c(C5)ccc6OC)CC[C@@]24C=C1)ccc3OC
Show InChI InChI=1S/C41H54N2O6/c1-45-31-15-17-41-19-23-43(27-29-11-13-33(47-3)39(37(29)41)49-35(41)25-31)21-9-7-5-4-6-8-20-42-22-18-40-16-14-30(44)24-34(40)48-38-32(46-2)12-10-28(26-42)36(38)40/h10-17,30-31,34-35,44H,4-9,18-27H2,1-3H3/t30-,31-,34?,35-,40-,41-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191421
PNG
(3-(3-(methoxyimino)indolin-2-ylidene)indolin-2-one...)
Show SMILES CO\N=C1/C(=Nc2ccccc12)c1c(O)[nH]c2ccccc12
Show InChI InChI=1S/C17H13N3O2/c1-22-20-15-11-7-3-5-9-13(11)18-16(15)14-10-6-2-4-8-12(10)19-17(14)21/h2-9,19,21H,1H3/b20-15-
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n/an/a 400n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087164
PNG
(Alkylene Linked Bis-Galanthamine derivative | CHEM...)
Show SMILES CO[C@@H]1C[C@@H]2Oc3c4c(CN(CCCCCCN5CC[C@@]67C=C[C@H](O)CC6Oc6c7c(C5)ccc6OC)CC[C@@]24C=C1)ccc3OC
Show InChI InChI=1S/C39H50N2O6/c1-43-29-13-15-39-17-21-41(25-27-9-11-31(45-3)37(35(27)39)47-33(39)23-29)19-7-5-4-6-18-40-20-16-38-14-12-28(42)22-32(38)46-36-30(44-2)10-8-26(24-40)34(36)38/h8-15,28-29,32-33,42H,4-7,16-25H2,1-3H3/t28-,29-,32?,33-,38-,39-/m0/s1
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n/an/a 450n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191448
PNG
((2'Z,3'E)-7-fluoroindirubin-3'-oxime | CHEMBL21217...)
Show SMILES Oc1[nH]c2c(F)cccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10FN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18-19,21H
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n/an/a 510n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50087159
PNG
(Alkylene Linked Bis-Galanthamine derivative | CHEM...)
Show SMILES CO[C@@H]1C[C@@H]2Oc3c4c(CN(CCCCCCCCCCN5CC[C@@]67C=C[C@H](O)CC6Oc6c7c(C5)ccc6OC)CC[C@@]24C=C1)ccc3OC
Show InChI InChI=1S/C43H58N2O6/c1-47-33-17-19-43-21-25-45(29-31-13-15-35(49-3)41(39(31)43)51-37(43)27-33)23-11-9-7-5-4-6-8-10-22-44-24-20-42-18-16-32(46)26-36(42)50-40-34(48-2)14-12-30(28-44)38(40)42/h12-19,32-33,36-37,46H,4-11,20-29H2,1-3H3/t32-,33-,36?,37-,42-,43-/m0/s1
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n/an/a 560n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Compound was assessed for in vitro inhibition of Acetylcholinesterase isolated from Electrophorus electricus


Bioorg Med Chem Lett 10: 637-9 (2000)


Article DOI: 10.1016/s0960-894x(00)00059-7
BindingDB Entry DOI: 10.7270/Q2QJ7GHT
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191394
PNG
(2,3'-biindole-2',3(1H,1'H)-dione 3-(O-acetyloxime)...)
Show SMILES CC(=O)ON=C1C(=Nc2ccccc12)c1c(O)[nH]c2ccccc12
Show InChI InChI=1S/C18H13N3O3/c1-10(22)24-21-16-12-7-3-5-9-14(12)19-17(16)15-11-6-2-4-8-13(11)20-18(15)23/h2-9,20,23H,1H3
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n/an/a 700n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191420
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
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n/an/a 5.20E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Aryl hydrocarbon receptor


(Homo sapiens)
BDBM50191436
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CC[NH2+]CC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/p+2/b27-20+
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n/an/a 5.40E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Survival of mouse AhR +/+ 5L cells after 48 hrs by MTS reduction assay


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191418
PNG
((2'Z,3'E)-7-chloroindirubin-3'-oxime | CHEMBL21365...)
Show SMILES Oc1[nH]c2c(Cl)cccc2c1-c1[nH]c2ccccc2c1N=O
Show InChI InChI=1S/C16H10ClN3O2/c17-10-6-3-5-9-12(16(21)19-13(9)10)15-14(20-22)8-4-1-2-7-11(8)18-15/h1-7,18-19,21H
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n/an/a 6.00E+3n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191396
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES CN(C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/b24-18+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191402
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dimet...)
Show SMILES CN(C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C21H21BrN4O2/c1-25(2)11-12-28-24-18-13-7-4-5-10-16(13)23-19(18)17-14-8-6-9-15(22)20(14)26(3)21(17)27/h4-10,27H,11-12H2,1-3H3/b24-18+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50349806
PNG
(INDIRUBIN)
Show SMILES O=C1Nc2ccccc2\C1=C1/Nc2ccccc2C1=O
Show InChI InChI=1S/C16H10N2O2/c19-15-10-6-2-4-8-12(10)17-14(15)13-9-5-1-3-7-11(9)18-16(13)20/h1-8,17H,(H,18,20)/b14-13+
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n/an/a 1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191422
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dimet...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C21H21BrN4O2/c1-25(2)11-12-28-24-18-13-7-4-5-10-16(13)23-19(18)17-14-8-6-9-15(22)20(14)26(3)21(17)27/h4-10,27H,11-12H2,1-3H3/p+1/b24-18+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191428
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-morph...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCC[NH+]2CCOCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O3/c1-27-22-16(6-4-7-17(22)24)19(23(27)29)21-20(15-5-2-3-8-18(15)25-21)26-31-14-11-28-9-12-30-13-10-28/h2-8,29H,9-14H2,1H3/p+1/b26-20+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191430
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-morph...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCN2CCOCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O3/c1-27-22-16(6-4-7-17(22)24)19(23(27)29)21-20(15-5-2-3-8-18(15)25-21)26-31-14-11-28-9-12-30-13-10-28/h2-8,29H,9-14H2,1H3/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191426
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-imidazol-1-yle...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCn1ccnc1
Show InChI InChI=1S/C21H16BrN5O2/c22-15-6-3-5-14-17(21(28)25-18(14)15)20-19(13-4-1-2-7-16(13)24-20)26-29-11-10-27-9-8-23-12-27/h1-9,12,25,28H,10-11H2/b26-19+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191420
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCNCC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/b27-20+
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n/an/a>1.00E+4n/an/an/an/an/an/a



C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191436
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-piperazin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CC[NH2+]CC1
Show InChI InChI=1S/C22H22BrN5O2/c23-16-6-3-5-15-18(22(29)26-19(15)16)21-20(14-4-1-2-7-17(14)25-21)27-30-13-12-28-10-8-24-9-11-28/h1-7,24,26,29H,8-13H2/p+2/b27-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191403
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dieth...)
Show SMILES CC[NH+](CC)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C23H25BrN4O2/c1-4-28(5-2)13-14-30-26-20-15-9-6-7-12-18(15)25-21(20)19-16-10-8-11-17(24)22(16)27(3)23(19)29/h6-12,29H,4-5,13-14H2,1-3H3/p+1/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191437
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-morpholin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCC[NH+]1CCOCC1
Show InChI InChI=1S/C22H21BrN4O3/c23-16-6-3-5-15-18(22(28)25-19(15)16)21-20(14-4-1-2-7-17(14)24-21)26-30-13-10-27-8-11-29-12-9-27/h1-7,25,28H,8-13H2/p+1/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191404
PNG
((2'Z, 3'E)-7-bromoindirubin-3'-[O-(2-pyrrolidin-1-...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCCC1
Show InChI InChI=1S/C22H21BrN4O2/c23-16-8-5-7-15-18(22(28)25-19(15)16)21-20(14-6-1-2-9-17(14)24-21)26-29-13-12-27-10-3-4-11-27/h1-2,5-9,25,28H,3-4,10-13H2/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191411
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-dimethylaminoe...)
Show SMILES C[NH+](C)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C20H19BrN4O2/c1-25(2)10-11-27-24-18-12-6-3-4-9-15(12)22-19(18)16-13-7-5-8-14(21)17(13)23-20(16)26/h3-9,23,26H,10-11H2,1-2H3/p+1/b24-18+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191446
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-morpholin-1-yl...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCN1CCOCC1
Show InChI InChI=1S/C22H21BrN4O3/c23-16-6-3-5-15-18(22(28)25-19(15)16)21-20(14-4-1-2-7-17(14)24-21)26-30-13-10-27-8-11-29-12-9-27/h1-7,25,28H,8-13H2/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191447
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-diethylaminoet...)
Show SMILES CCN(CC)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C22H23BrN4O2/c1-3-27(4-2)12-13-29-26-20-14-8-5-6-11-17(14)24-21(20)18-15-9-7-10-16(23)19(15)25-22(18)28/h5-11,25,28H,3-4,12-13H2,1-2H3/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191426
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-imidazol-1-yle...)
Show SMILES Oc1[nH]c2c(Br)cccc2c1C1=Nc2ccccc2\C1=N/OCCn1ccnc1
Show InChI InChI=1S/C21H16BrN5O2/c22-15-6-3-5-14-17(21(28)25-18(14)15)20-19(13-4-1-2-7-16(13)24-20)26-29-11-10-27-9-8-23-12-27/h1-9,12,25,28H,10-11H2/b26-19+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191444
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(N,Ndiet...)
Show SMILES CCN(CC)C(=O)O\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C22H21BrN4O3/c1-4-27(5-2)22(29)30-25-18-13-9-6-7-12-16(13)24-19(18)17-14-10-8-11-15(23)20(14)26(3)21(17)28/h6-12,28H,4-5H2,1-3H3/b25-18+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191399
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-dieth...)
Show SMILES CCN(CC)CCO\N=C1\C(=Nc2ccccc12)c1c(O)n(C)c2c(Br)cccc12
Show InChI InChI=1S/C23H25BrN4O2/c1-4-28(5-2)13-14-30-26-20-15-9-6-7-12-18(15)25-21(20)19-16-10-8-11-17(24)22(16)27(3)23(19)29/h6-12,29H,4-5,13-14H2,1-3H3/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191395
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrro...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCN2CCCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191429
PNG
((2'Z,3'E)-7-bromoindirubin-3'-[O-(2-diethylaminoet...)
Show SMILES CC[NH+](CC)CCO\N=C1\C(=Nc2ccccc12)c1c(O)[nH]c2c(Br)cccc12
Show InChI InChI=1S/C22H23BrN4O2/c1-3-27(4-2)12-13-29-26-20-14-8-5-6-11-17(14)24-21(20)18-15-9-7-10-16(23)19(15)25-22(18)28/h5-11,25,28H,3-4,12-13H2,1-2H3/p+1/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191400
PNG
((2'Z,3'E)-1-methyl-7-bromoindirubin-3'-[O-(2-bromo...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCBr)c2cccc(Br)c12
Show InChI InChI=1S/C19H15Br2N3O2/c1-24-18-12(6-4-7-13(18)21)15(19(24)25)17-16(23-26-10-9-20)11-5-2-3-8-14(11)22-17/h2-8,25H,9-10H2,1H3/b23-16+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191435
PNG
((2'Z,3'E)-1-Methyl-7-bromoindirubin-3'-[O-(2-imida...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCCn2ccnc2)c2cccc(Br)c12
Show InChI InChI=1S/C22H18BrN5O2/c1-27-21-15(6-4-7-16(21)23)18(22(27)29)20-19(14-5-2-3-8-17(14)25-20)26-30-12-11-28-10-9-24-13-28/h2-10,13,29H,11-12H2,1H3/b26-19+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 5 (CDK5)


(Homo sapiens (human))
BDBM50191401
PNG
((2'Z,3' E)-1-methyl-7-bromoindirubin-3'-[O-(2-pyrr...)
Show SMILES Cn1c(O)c(C2=Nc3ccccc3\C2=N/OCC[NH+]2CCCC2)c2cccc(Br)c12
Show InChI InChI=1S/C23H23BrN4O2/c1-27-22-16(8-6-9-17(22)24)19(23(27)29)21-20(15-7-2-3-10-18(15)25-21)26-30-14-13-28-11-4-5-12-28/h2-3,6-10,29H,4-5,11-14H2,1H3/p+1/b26-20+
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C.N.R.S.

Curated by ChEMBL


Assay Description
Inhibition of mammalian CDK5/p25


J Med Chem 49: 4638-49 (2006)


Article DOI: 10.1021/jm060314i
BindingDB Entry DOI: 10.7270/Q21G0N3Z
More data for this
Ligand-Target Pair
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