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Compile Data Set for Download or QSAR

Found 359 hits with Last Name = 'chang' and Initial = 'a'   
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
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97445
PNG
(PT119)
Show SMILES CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
Show InChI InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3
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0.0100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM16297
PNG
(5-Hexyl-2-phenoxy-phenol | 5-hexyl-2-phenoxylpheno...)
Show SMILES CCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C18H22O2/c1-2-3-4-6-9-15-12-13-18(17(19)14-15)20-16-10-7-5-8-11-16/h5,7-8,10-14,19H,2-4,6,9H2,1H3
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0.0100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM16296
PNG
(5-Pentyl-2-phenoxy-phenol | 5-pentyl-2-phenoxylphe...)
Show SMILES CCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C17H20O2/c1-2-3-5-8-14-11-12-17(16(18)13-14)19-15-9-6-4-7-10-15/h4,6-7,9-13,18H,2-3,5,8H2,1H3
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0.0400n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97444
PNG
(PT443)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8BrNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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0.0500n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM8726
PNG
(5-chloro-2-(2,4-dichlorophenoxy)phenol | CHEMBL849...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Show InChI InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
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0.0500n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50007344
PNG
((S)-2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C21H24Cl2N2O/c1-24(21(26)14-16-9-10-18(22)19(23)13-16)20(15-25-11-5-6-12-25)17-7-3-2-4-8-17/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3/t20-/m1/s1
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0.0540n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093965
PNG
(CHEMBL86324 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-9-11-19(12-10-17)22(23,24)25)20(16-27-13-5-6-14-27)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1
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0.0580n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97443
PNG
(PT447)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8ClNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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0.0600n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36540
PNG
(5-bromo-2-phenoxylphenol | PT103)
Show SMILES Oc1cc(Br)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9BrO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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0.0600n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093964
PNG
(CHEMBL313484 | N-Methyl-N-((S)-1-phenyl-2-pyrrolid...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-17-8-7-11-19(14-17)22(23,24)25)20(16-27-12-5-6-13-27)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
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0.0640n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093969
PNG
(CHEMBL82919 | N-Methyl-2-(3-nitro-phenyl)-N-((S)-1...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-17-8-7-11-19(14-17)24(26)27)20(16-23-12-5-6-13-23)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3/t20-/m1/s1
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0.0650n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36543
PNG
(5-propyl-2-phenoxyphenol | PT02)
Show SMILES CCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C15H16O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h3-5,7-11,16H,2,6H2,1H3
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0.0700n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093958
PNG
(2-(2-Amino-3,4-dichloro-phenyl)-N-methyl-N-((S)-1-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N
Show InChI InChI=1S/C21H25Cl2N3O/c1-25(19(27)13-16-9-10-17(22)20(23)21(16)24)18(14-26-11-5-6-12-26)15-7-3-2-4-8-15/h2-4,7-10,18H,5-6,11-14,24H2,1H3/t18-/m1/s1
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0.0860n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM16294
PNG
(2PP | 5-Ethyl-2-phenoxy-phenol | 5-butyl-2-phenoxy...)
Show SMILES CCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C14H14O2/c1-2-11-8-9-14(13(15)10-11)16-12-6-4-3-5-7-12/h3-10,15H,2H2,1H3
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0.0900n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093966
PNG
(2-(3,4-Dichloro-2-nitro-phenyl)-N-methyl-N-((S)-1-...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1[N+]([O-])=O
Show InChI InChI=1S/C21H23Cl2N3O3/c1-24(18(14-25-11-5-6-12-25)15-7-3-2-4-8-15)19(27)13-16-9-10-17(22)20(23)21(16)26(28)29/h2-4,7-10,18H,5-6,11-14H2,1H3/t18-/m1/s1
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0.0910n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093970
PNG
(2-(3,4-Dichloro-2-dimethanesulfonylamino-phenyl)-N...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(Cl)c(Cl)c1N(S(C)(=O)=O)S(C)(=O)=O
Show InChI InChI=1S/C23H29Cl2N3O5S2/c1-26(20(16-27-13-7-8-14-27)17-9-5-4-6-10-17)21(29)15-18-11-12-19(24)22(25)23(18)28(34(2,30)31)35(3,32)33/h4-6,9-12,20H,7-8,13-16H2,1-3H3/t20-/m1/s1
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0.0960n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97441
PNG
(PT89)
Show SMILES Oc1cc(Cc2ccccc2)ccc1Oc1ccccc1
Show InChI InChI=1S/C19H16O2/c20-18-14-16(13-15-7-3-1-4-8-15)11-12-19(18)21-17-9-5-2-6-10-17/h1-12,14,20H,13H2
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0.100n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97440
PNG
(PT68)
Show SMILES Oc1cc(CC=C)ccc1Oc1ccccc1
Show InChI InChI=1S/C15H14O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2
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0.110n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36539
PNG
(5-chloro-2-phenoxylphenol | PT52 | US10071965, Com...)
Show SMILES Oc1cc(Cl)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9ClO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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0.120n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM50373348
PNG
(CHEMBL264434 | PT13)
Show SMILES CCCCCCc1ccc(Oc2ccccc2N)c(O)c1
Show InChI InChI=1S/C18H23NO2/c1-2-3-4-5-8-14-11-12-18(16(20)13-14)21-17-10-7-6-9-15(17)19/h6-7,9-13,20H,2-5,8,19H2,1H3
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0.120n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093962
PNG
(CHEMBL87306 | N-Methyl-N-((S)-1-phenyl-2-pyrrolidi...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C22H25F3N2O/c1-26(21(28)15-18-11-5-6-12-19(18)22(23,24)25)20(16-27-13-7-8-14-27)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418481
PNG
(CHEMBL1783282)
Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1c(F)cccc1OC |(3.52,-21.84,;2.19,-22.61,;.85,-21.84,;-.48,-22.61,;-1.81,-21.84,;-1.81,-20.3,;-3.15,-22.61,;-3.16,-24.17,;-4.5,-24.95,;-5.84,-24.18,;-7.18,-24.95,;-8.51,-24.18,;-8.51,-22.63,;-7.18,-21.86,;-5.85,-22.63,;-4.51,-21.84,;-4.52,-20.3,;-7.18,-26.49,;-5.85,-27.25,;-4.52,-26.47,;-5.85,-28.78,;-7.19,-29.56,;-8.52,-28.78,;-8.52,-27.25,;-9.85,-26.47,;-9.84,-24.93,)|
Show InChI InChI=1S/C19H19FN4O2/c1-3-10-22-19(25)18-16(21)12-7-4-6-11(17(12)23-24-18)15-13(20)8-5-9-14(15)26-2/h4-9H,3,10H2,1-2H3,(H2,21,23)(H,22,25)
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0.309n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369223
PNG
(CHEMBL1907788)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:21.21,c:24,27|
Show InChI InChI=1S/C44H39Cl2N5O7S/c1-50(41(55)18-25-7-14-35(45)36(46)17-25)37(24-51-15-2-3-16-51)26-5-4-6-27(19-26)48-40(54)23-47-44(59)49-28-8-11-31(34(20-28)43(56)57)42-32-12-9-29(52)21-38(32)58-39-22-30(53)10-13-33(39)42/h4-14,17,19-22,37,52-53H,2-3,15-16,18,23-24H2,1H3,(H,47,59)(H,48,54)(H,56,57)/t37-/m1/s1
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0.310n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50054439
PNG
((S)-3-Amino-N-[3-((S)-1-{[2-(3,4-dichloro-phenyl)-...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(NC(=O)[C@@H](N)CC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H30Cl2N4O4/c1-30(23(32)12-16-7-8-19(26)20(27)11-16)22(15-31-9-2-3-10-31)17-5-4-6-18(13-17)29-25(35)21(28)14-24(33)34/h4-8,11,13,21-22H,2-3,9-10,12,14-15,28H2,1H3,(H,29,35)(H,33,34)/t21-,22+/m0/s1
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0.340n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on opoid kappa receptor in guinea pig brain me...


J Med Chem 39: 4478-82 (1996)


Article DOI: 10.1021/jm960459x
BindingDB Entry DOI: 10.7270/Q2N878WW
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36542
PNG
(5-methyl-2-phenoxylphenol | PT53 | US10071965, Com...)
Show SMILES Cc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C13H12O2/c1-10-7-8-13(12(14)9-10)15-11-5-3-2-4-6-11/h2-9,14H,1H3
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0.380n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418483
PNG
(CHEMBL1783284)
Show SMILES COc1ccc(c(OC)n1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(-7.37,-43.23,;-6.03,-42.46,;-6.03,-40.92,;-4.69,-40.15,;-4.69,-38.61,;-6.02,-37.85,;-7.36,-38.61,;-8.69,-37.83,;-10.03,-38.6,;-7.36,-40.15,;-6.02,-36.31,;-7.35,-35.54,;-8.69,-36.31,;-7.35,-34,;-6.02,-33.23,;-4.69,-33.99,;-3.35,-33.2,;-3.36,-31.66,;-1.99,-33.98,;-2,-35.54,;-3.34,-36.31,;-4.68,-35.54,;-.65,-33.21,;-.65,-31.67,;.68,-33.98,;2.01,-33.21,;3.55,-33.2,;2.78,-31.87,)|
Show InChI InChI=1S/C19H18FN5O3/c1-27-13-8-6-10(19(23-13)28-2)14-12(20)7-5-11-15(21)17(25-24-16(11)14)18(26)22-9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,21,24)(H,22,26)
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0.380n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418482
PNG
(CHEMBL1783283)
Show SMILES CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1ccc(OC)cc1OC |(30.61,-19.8,;29.28,-20.57,;27.94,-19.8,;26.61,-20.57,;25.28,-19.8,;25.28,-18.26,;23.94,-20.57,;23.93,-22.13,;22.59,-22.9,;21.25,-22.14,;19.91,-22.9,;18.58,-22.13,;17.24,-22.9,;18.58,-20.59,;19.91,-19.82,;21.24,-20.58,;22.58,-19.79,;22.57,-18.25,;19.91,-24.44,;21.24,-25.2,;21.24,-26.74,;19.9,-27.51,;19.9,-29.05,;18.57,-29.82,;18.57,-26.74,;18.57,-25.2,;17.24,-24.42,;15.9,-25.19,)|
Show InChI InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)13-7-8-14(21)16(18(13)24-25-19)12-6-5-11(27-2)10-15(12)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26)
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0.407n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093968
PNG
(CHEMBL87207 | N-Methyl-2-(2-nitro-phenyl)-N-((S)-1...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1[N+]([O-])=O
Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-18-11-5-6-12-19(18)24(26)27)20(16-23-13-7-8-14-23)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16H2,1H3/t20-/m1/s1
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0.410n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97446
PNG
(PT162)
Show SMILES Cc1ccccc1Oc1ccc(CCc2ccccc2)cc1O
Show InChI InChI=1S/C21H20O2/c1-16-7-5-6-10-20(16)23-21-14-13-18(15-19(21)22)12-11-17-8-3-2-4-9-17/h2-10,13-15,22H,11-12H2,1H3
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0.5n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418488
PNG
(CHEMBL1783285)
Show SMILES COc1cc(c(OC)nn1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(23.34,-39.57,;22.01,-40.34,;20.67,-39.57,;20.67,-38.03,;19.34,-37.28,;18,-38.03,;16.67,-37.26,;15.34,-38.02,;18,-39.57,;19.33,-40.35,;19.34,-35.74,;18.01,-34.97,;16.67,-35.73,;18.01,-33.42,;19.34,-32.65,;20.67,-33.41,;22.01,-32.63,;22,-31.09,;23.38,-33.4,;23.37,-34.96,;22.02,-35.74,;20.68,-34.97,;24.71,-32.63,;24.71,-31.09,;26.04,-33.4,;27.38,-32.63,;28.91,-32.63,;28.14,-31.29,)|
Show InChI InChI=1S/C18H17FN6O3/c1-27-12-7-10(18(28-2)25-22-12)13-11(19)6-5-9-14(20)16(24-23-15(9)13)17(26)21-8-3-4-8/h5-8H,3-4H2,1-2H3,(H2,20,23)(H,21,26)
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0.562n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093971
PNG
(2-(2-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccccc1N
Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-18-11-5-6-12-19(18)22)20(16-24-13-7-8-14-24)17-9-3-2-4-10-17/h2-6,9-12,20H,7-8,13-16,22H2,1H3/t20-/m1/s1
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0.580n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM16298
PNG
(5-Octyl-2-phenoxy-phenol | 5-heptyl-2-phenoxylphen...)
Show SMILES CCCCCCCCc1ccc(Oc2ccccc2)c(O)c1
Show InChI InChI=1S/C20H26O2/c1-2-3-4-5-6-8-11-17-14-15-20(19(21)16-17)22-18-12-9-7-10-13-18/h7,9-10,12-16,21H,2-6,8,11H2,1H3
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0.820n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50369224
PNG
(CHEMBL1907787)
Show SMILES [#6]-[#7](-[#6@H](-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6]-1)-c1cccc(-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6](=S)-[#7]=[#6]-2-[#6]=[#6]\[#6](-[#6](=[#6]-2)-[#6](-[#8])=O)=[#6]-2\c3ccc(-[#8])cc3-[#8]-c3cc(-[#8])ccc-23)c1)-[#6](=O)-[#6]-c1ccc(Cl)c(Cl)c1 |r,w:33.33,c:36,39|
Show InChI InChI=1S/C50H48Cl2N8O10S/c1-59(47(67)18-28-7-14-38(51)39(52)17-28)40(27-60-15-2-3-16-60)29-5-4-6-30(19-29)57-46(66)26-55-44(64)24-53-43(63)23-54-45(65)25-56-50(71)58-31-8-11-34(37(20-31)49(68)69)48-35-12-9-32(61)21-41(35)70-42-22-33(62)10-13-36(42)48/h4-14,17,19-22,40,61-62H,2-3,15-16,18,23-27H2,1H3,(H,53,63)(H,54,65)(H,55,64)(H,56,71)(H,57,66)(H,68,69)/t40-/m1/s1
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0.910n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Binding affinity towards Opioid receptor kappa 1 in guinea pig brain


J Med Chem 39: 1729-35 (1996)


Article DOI: 10.1021/jm950813b
BindingDB Entry DOI: 10.7270/Q27S7PFG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093963
PNG
(2-(4-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(N)cc1
Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-17-9-11-19(22)12-10-17)20(16-24-13-5-6-14-24)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16,22H2,1H3/t20-/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093967
PNG
(2-(3-Amino-phenyl)-N-methyl-N-((S)-1-phenyl-2-pyrr...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1cccc(N)c1
Show InChI InChI=1S/C21H27N3O/c1-23(21(25)15-17-8-7-11-19(22)14-17)20(16-24-12-5-6-13-24)18-9-3-2-4-10-18/h2-4,7-11,14,20H,5-6,12-13,15-16,22H2,1H3/t20-/m1/s1
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0.930n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418486
PNG
(CHEMBL1783276)
Show SMILES COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12 |(-3.15,-48.69,;-3.15,-47.15,;-4.49,-46.38,;-5.83,-47.16,;-7.16,-46.39,;-7.16,-44.85,;-8.49,-44.07,;-9.83,-44.83,;-5.82,-44.09,;-4.49,-44.85,;-5.82,-42.55,;-7.15,-41.78,;-8.49,-42.55,;-7.15,-40.23,;-5.82,-39.46,;-4.49,-40.23,;-3.15,-39.44,;-3.16,-37.9,;-1.79,-40.22,;-1.8,-41.78,;-.31,-42.27,;.61,-41.01,;2.15,-41.02,;3.23,-42.12,;4.32,-41.04,;3.24,-39.94,;-.3,-39.74,;.19,-38.28,;-3.14,-42.55,;-4.48,-41.78,)|
Show InChI InChI=1S/C23H22FN3O3/c1-29-13-6-9-18(30-2)15(10-13)19-16(24)8-7-14-21(25)20-17(26-22(14)19)11-27(23(20)28)12-4-3-5-12/h6-12,26H,3-5,25H2,1-2H3
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1n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418445
PNG
(CHEMBL1783245)
Show SMILES CCCNC(=O)c1nnc2c(CC(C)C)cccc2c1N
Show InChI InChI=1S/C16H22N4O/c1-4-8-18-16(21)15-13(17)12-7-5-6-11(9-10(2)3)14(12)19-20-15/h5-7,10H,4,8-9H2,1-3H3,(H2,17,19)(H,18,21)
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1n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM97442
PNG
(PT446)
Show SMILES Oc1cc(F)ccc1Oc1ccccc1C#N
Show InChI InChI=1S/C13H8FNO2/c14-10-5-6-13(11(16)7-10)17-12-4-2-1-3-9(12)8-15/h1-7,16H
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1.01n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50093972
PNG
(CHEMBL87986 | N-Methyl-2-(4-nitro-phenyl)-N-((S)-1...)
Show SMILES CN([C@H](CN1CCCC1)c1ccccc1)C(=O)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C21H25N3O3/c1-22(21(25)15-17-9-11-19(12-10-17)24(26)27)20(16-23-13-5-6-14-23)18-7-3-2-4-8-18/h2-4,7-12,20H,5-6,13-16H2,1H3/t20-/m1/s1
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1.10n/an/an/an/an/an/an/an/a



Adolor Corporation

Curated by ChEMBL


Assay Description
In vitro binding affinity towards Opioid receptor kappa 1 by displacement of bound [3H]U69,593


Bioorg Med Chem Lett 10: 2567-70 (2001)


BindingDB Entry DOI: 10.7270/Q26H4GNG
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418472
PNG
(CHEMBL1783271)
Show SMILES COc1ccc(OC)c(c1)-c1c(F)ccc2c(N)c(nnc12)C(=O)NC1CC1 |(23.64,-5.48,;23.63,-3.94,;22.3,-3.17,;20.96,-3.95,;19.63,-3.17,;19.63,-1.63,;18.3,-.86,;16.96,-1.62,;20.97,-.88,;22.29,-1.63,;20.97,.66,;19.63,1.43,;18.3,.67,;19.64,2.98,;20.97,3.75,;22.3,2.99,;23.64,3.77,;23.63,5.31,;24.99,3,;24.99,1.44,;23.65,.66,;22.31,1.43,;26.33,3.78,;26.32,5.32,;27.66,3.01,;28.99,3.78,;30.53,3.78,;29.75,5.12,)|
Show InChI InChI=1S/C20H19FN4O3/c1-27-11-5-8-15(28-2)13(9-11)16-14(21)7-6-12-17(22)19(25-24-18(12)16)20(26)23-10-3-4-10/h5-10H,3-4H2,1-2H3,(H2,22,24)(H,23,26)
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1.15n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Cavia porcellus (domestic guinea pig))
BDBM50054440
PNG
((R)-3-Amino-N-[3-((S)-1-{[2-(3,4-dichloro-phenyl)-...)
Show SMILES CN([C@H](CN1CCCC1)c1cccc(NC(=O)[C@H](N)CC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C25H30Cl2N4O4/c1-30(23(32)12-16-7-8-19(26)20(27)11-16)22(15-31-9-2-3-10-31)17-5-4-6-18(13-17)29-25(35)21(28)14-24(33)34/h4-8,11,13,21-22H,2-3,9-10,12,14-15,28H2,1H3,(H,29,35)(H,33,34)/t21-,22-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Compound was tested for the binding affinity and selectivity by competitive inhibition of radioligands on Opioid receptor kappa 1 in guinea pig brain...


J Med Chem 39: 4478-82 (1996)


Article DOI: 10.1021/jm960459x
BindingDB Entry DOI: 10.7270/Q2N878WW
More data for this
Ligand-Target Pair
Dopamine D2 receptor/Serotonin 2 (5-HT2) receptor


(Rattus norvegicus (rat))
BDBM50001888
PNG
((chloropromazine) [3-(2-Chloro-phenothiazin-10-yl)...)
Show SMILES CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Show InChI InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
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1.20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against the binding of [3H]-spiperone to Dopamine receptor D2 in rat striatal membranes


J Med Chem 30: 1631-5 (1987)


BindingDB Entry DOI: 10.7270/Q2FB51ZZ
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM231620
PNG
(CG400549 | US10071965, Compound CG400549)
Show SMILES Cc1c(N)cccc1Cn1ccc(OCCc2cccs2)cc1=O
Show InChI InChI=1S/C19H20N2O2S/c1-14-15(4-2-6-18(14)20)13-21-9-7-16(12-19(21)22)23-10-8-17-5-3-11-24-17/h2-7,9,11-12H,8,10,13,20H2,1H3
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1.30n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36538
PNG
(5-fluoro-2-phenoxylphenol | PT55 | US10071965, Com...)
Show SMILES Oc1cc(F)ccc1Oc1ccccc1
Show InChI InChI=1S/C12H9FO2/c13-9-6-7-12(11(14)8-9)15-10-4-2-1-3-5-10/h1-8,14H
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1.42n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Enoyl-ACP Reductase (FabI)


(Staphylococcus aureus)
BDBM36541
PNG
(5-nitro-2-phenoxylphenol | PT104)
Show SMILES Oc1cc(ccc1Oc1ccccc1)N(=O)=O
Show InChI InChI=1S/C12H9NO4/c14-11-8-9(13(15)16)6-7-12(11)17-10-4-2-1-3-5-10/h1-8,14H
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1.49n/an/an/an/an/an/a7.5n/a



Stony Brook University



Assay Description
ThermoFluor experiments were carried out in 96-well plates (Concord) using the CFX96 RealTime PCR Detection system and C1000 Thermal Cycler (BioRad).


Biochemistry 52: 4217-28 (2013)


Article DOI: 10.1021/bi400413c
BindingDB Entry DOI: 10.7270/Q2610XZJ
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418473
PNG
(CHEMBL1783272)
Show SMILES CCCNC(=O)c1nnc2c(c(F)ccc2c1N)-c1cc(OC)ccc1OC |(5.04,-12.13,;3.71,-12.9,;2.38,-12.14,;1.05,-12.91,;-.29,-12.14,;-.29,-10.6,;-1.62,-12.92,;-1.62,-14.48,;-2.97,-15.26,;-4.31,-14.49,;-5.65,-15.26,;-6.98,-14.49,;-8.32,-15.26,;-6.98,-12.94,;-5.65,-12.17,;-4.32,-12.94,;-2.98,-12.15,;-2.99,-10.61,;-5.65,-16.8,;-4.32,-17.56,;-4.32,-19.09,;-2.98,-19.86,;-2.98,-21.4,;-5.66,-19.87,;-6.99,-19.09,;-6.99,-17.55,;-8.32,-16.78,;-9.65,-17.54,)|
Show InChI InChI=1S/C20H21FN4O3/c1-4-9-23-20(26)19-17(22)12-6-7-14(21)16(18(12)24-25-19)13-10-11(27-2)5-8-15(13)28-3/h5-8,10H,4,9H2,1-3H3,(H2,22,24)(H,23,26)
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1.62n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418450
PNG
(CHEMBL1783250)
Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1ccccc1C
Show InChI InChI=1S/C19H20N4O/c1-3-11-21-19(24)18-16(20)15-10-6-9-14(17(15)22-23-18)13-8-5-4-7-12(13)2/h4-10H,3,11H2,1-2H3,(H2,20,22)(H,21,24)
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1.95n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
NADPH-dependent enoyl-ACP reductase (FabI)


(Staphylococcus aureus)
BDBM190654
PNG
(PT173)
Show SMILES CCCCCCc1ccn(Cc2cccc(N)c2C)c(=O)c1
Show InChI InChI=1S/C19H26N2O/c1-3-4-5-6-8-16-11-12-21(19(22)13-16)14-17-9-7-10-18(20)15(17)2/h7,9-13H,3-6,8,14,20H2,1-2H3
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2n/an/an/an/an/an/a7.5n/a



University of Wuerzburg



Assay Description
Kinetics were performed on a Cary 100 spectrophotometer (Varian) at 20 C. Reaction velocities were measured by monitoring the oxidation of NAD(P)H t...


J Biol Chem 289: 15987-6005 (2014)


Article DOI: 10.1074/jbc.M113.532804
BindingDB Entry DOI: 10.7270/Q2H41Q89
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418480
PNG
(CHEMBL1783280)
Show SMILES CCCNC(=O)c1nnc2c(cccc2c1N)-c1cnccc1OC
Show InChI InChI=1S/C18H19N5O2/c1-3-8-21-18(24)17-15(19)12-6-4-5-11(16(12)22-23-17)13-10-20-9-7-14(13)25-2/h4-7,9-10H,3,8H2,1-2H3,(H2,19,22)(H,21,24)
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2.24n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
GABA receptor alpha-2/beta-3/gamma-2 subunit


(Homo sapiens (Human))
BDBM50418485
PNG
(CHEMBL1783287)
Show SMILES COc1ncccc1-c1cccc2c(N)c3c(cn(C4CCC4)c3=O)[nH]c12
Show InChI InChI=1S/C21H20N4O2/c1-27-20-14(9-4-10-23-20)13-7-3-8-15-18(22)17-16(24-19(13)15)11-25(21(17)26)12-5-2-6-12/h3-4,7-12,24H,2,5-6,22H2,1H3
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2.40n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]flunitrazepam from benzodiazepine binding site GABAA alpha2beta3gamma2 receptor expressed in Sf9 cells after 1 hr


Bioorg Med Chem 19: 2927-38 (2011)


Article DOI: 10.1016/j.bmc.2011.03.035
BindingDB Entry DOI: 10.7270/Q29S1S98
More data for this
Ligand-Target Pair
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