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11 similar compounds to monomer 50241604

Compile data set for download or QSAR
Wt: 396.2
BDBM50054786
Wt: 543.5
BDBM50089322
Wt: 469.5
BDBM50089334
Wt: 1631.9
BDBM50187705
Wt: 263.2
BDBM50241586
Wt: 288.3
BDBM50241587
Wt: 270.2
BDBM50241596
Wt: 306.3
BDBM50241597
Wt: 256.0
BDBM50241598
Wt: 290.5
BDBM50241603
Wt: 268.0
BDBM50241605

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 16 hits for monomerid = 50054786,50089322,50089334,50187705,50241586,50241587,50241596,50241597,50241598,50241603,50241605   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Pregnane X receptor


(Homo sapiens (Human))
BDBM50054786
PNG
(CHEMBL3318964)
Show SMILES Clc1ccc(Oc2cccn3c(nnc23)C2(CC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H15Cl2N3O/c22-15-5-3-14(4-6-15)21(11-12-21)20-25-24-19-18(2-1-13-26(19)20)27-17-9-7-16(23)8-10-17/h1-10,13H,11-12H2
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n/an/an/an/a 1.20E+3n/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair
Transthyretin


(Homo sapiens (Human))
BDBM50241605
PNG
(CHEMBL4082603)
Show SMILES OB(O)c1ccc(\C=C\c2cccc(c2)C(O)=O)cc1
Show InChI InChI=1S/C15H13BO4/c17-15(18)13-3-1-2-12(10-13)5-4-11-6-8-14(9-7-11)16(19)20/h1-10,19-20H,(H,17,18)/b5-4+
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n/an/an/a 990n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform


(Homo sapiens (Human))
BDBM50089322
PNG
(CHEMBL3577920)
Show SMILES COc1ncc(cc1NS(=O)(=O)c1ccc(cc1)C(F)(F)F)-c1cc2c(ncnc2s1)-c1ccncc1
Show InChI InChI=1S/C24H16F3N5O3S2/c1-35-22-19(32-37(33,34)17-4-2-16(3-5-17)24(25,26)27)10-15(12-29-22)20-11-18-21(14-6-8-28-9-7-14)30-13-31-23(18)36-20/h2-13,32H,1H3
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n/an/a 17n/an/an/an/an/an/a



PKUCare Pharmaceutical R & D Center

Curated by ChEMBL


Assay Description
Inhibition of PI3Kalpha (unknown origin) using PIP2/PS as substrate after 1 hr by luciferase-based luminescence assay


ACS Med Chem Lett 6: 434-8 (2015)


Article DOI: 10.1021/ml5005014
BindingDB Entry DOI: 10.7270/Q29Z96M1
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50089334
PNG
(CHEMBL3577939)
Show SMILES CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)N(C)C(C)C
Show InChI InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by FLIPR based flux assay


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50089334
PNG
(CHEMBL3577939)
Show SMILES CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)N(C)C(C)C
Show InChI InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50089334
PNG
(CHEMBL3577939)
Show SMILES CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)N(C)C(C)C
Show InChI InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
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n/an/a 4.70n/an/an/an/an/a25



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of [125I]hMCP1 binding to CCR2 in human PBMC incubated for 30 mins at room temperature


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50089334
PNG
(CHEMBL3577939)
Show SMILES CC(C)CC[C@@H]1C[C@@H](CC[C@@H]1NC(=O)CNC(=O)c1cccc(c1)C(F)(F)F)N(C)C(C)C
Show InChI InChI=1S/C25H38F3N3O2/c1-16(2)9-10-18-14-21(31(5)17(3)4)11-12-22(18)30-23(32)15-29-24(33)19-7-6-8-20(13-19)25(26,27)28/h6-8,13,16-18,21-22H,9-12,14-15H2,1-5H3,(H,29,33)(H,30,32)/t18-,21-,22+/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Antagonist activity against CCR2 in human PBMC assessed as inhibition of MCP1-induced chemotaxis at 37 degC


ACS Med Chem Lett 6: 439-44 (2015)


Article DOI: 10.1021/ml500505q
BindingDB Entry DOI: 10.7270/Q2668FWM
More data for this
Ligand-Target Pair
Glutamate carboxypeptidase II


(Homo sapiens (Human))
BDBM50187705
PNG
(CHEMBL3828668)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCc4ccc(cc4)-c4ccc(O)c(c4)-c4cc5cc(ccc5[nH]4)C(N)=N)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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n/an/a 28n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of PSMA (unknown origin) assessed as reduction in glutamate formation using NAAG as substrate preincubated for 30 mins followed by substra...


Eur J Med Chem 118: 208-218 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.033
BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Hepsin


(Homo sapiens (Human))
BDBM50187705
PNG
(CHEMBL3828668)
Show SMILES CN1\C(=C\C=C2/CCCC(\C=C\C3=[N+](CCCCCC(=O)NCCCCC(NC(=O)CCCCCCC(=O)NCCCCC(NC(=O)NC(CCC(O)=O)C(O)=O)C(O)=O)C(=O)NCc4ccc(cc4)-c4ccc(O)c(c4)-c4cc5cc(ccc5[nH]4)C(N)=N)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2)C(C)(C)c2cc(ccc12)S([O-])(=O)=O
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n/an/a 2.80E+3n/an/an/an/an/an/a



Korea University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human hepsin using Boc-QAR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay


Eur J Med Chem 118: 208-218 (2016)


Article DOI: 10.1016/j.ejmech.2016.04.033
BindingDB Entry DOI: 10.7270/Q2TX3HB6
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4


(Homo sapiens (Human))
BDBM50241586
PNG
(CHEMBL4095448)
Show SMILES O\N=c1/cc(\C=C\c2ccccc2)oc2ccccc12
Show InChI InChI=1S/C17H13NO2/c19-18-16-12-14(11-10-13-6-2-1-3-7-13)20-17-9-5-4-8-15(16)17/h1-12,19H/b11-10+,18-16+
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n/an/an/an/a 1.42E+4n/an/an/an/a



Prexton Therapeutics

Curated by ChEMBL


Assay Description
Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-in...


J Med Chem 60: 8515-8537 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00991
BindingDB Entry DOI: 10.7270/Q2GF0WNQ
More data for this
Ligand-Target Pair
Metabotropic glutamate receptor 4


(Homo sapiens (Human))
BDBM50241587
PNG
(CHEMBL4082331)
Show SMILES O\N=c1/cc(oc2ccccc12)-c1ccc2ncccc2c1
Show InChI InChI=1S/C18H12N2O2/c21-20-16-11-18(22-17-6-2-1-5-14(16)17)13-7-8-15-12(10-13)4-3-9-19-15/h1-11,21H/b20-16+
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n/an/an/an/a 6.99E+3n/an/an/an/a



Prexton Therapeutics

Curated by ChEMBL


Assay Description
Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-in...


J Med Chem 60: 8515-8537 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00991
BindingDB Entry DOI: 10.7270/Q2GF0WNQ
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50241596
PNG
(CHEMBL4087267)
Show SMILES COc1ccc(cc1OC)-c1ccc2nnc(C)n2n1
Show InChI InChI=1S/C14H14N4O2/c1-9-15-16-14-7-5-11(17-18(9)14)10-4-6-12(19-2)13(8-10)20-3/h4-8H,1-3H3
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Brd4-BD1 expressed in Escherichia coli BL21(DE3) by LOGSY NMR titration method


J Med Chem 60: 8708-8715 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00845
BindingDB Entry DOI: 10.7270/Q2BP04ZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50241597
PNG
(CHEMBL4074924)
Show SMILES Cc1nnc2ccc(nn12)-c1cnn(C)c1Oc1ccccc1
Show InChI InChI=1S/C16H14N6O/c1-11-18-19-15-9-8-14(20-22(11)15)13-10-17-21(2)16(13)23-12-6-4-3-5-7-12/h3-10H,1-2H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Vienna

Curated by ChEMBL


Assay Description
Inhibition of recombinant human N-terminal His6-tagged Brd4-BD1 expressed in Escherichia coli BL21(DE3) by LOGSY NMR titration method


J Med Chem 60: 8708-8715 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00845
BindingDB Entry DOI: 10.7270/Q2BP04ZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241598
PNG
(CHEMBL4063503)
Show SMILES OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)cc1
Show InChI InChI=1S/C14H13BO4/c16-13-7-11(8-14(17)9-13)2-1-10-3-5-12(6-4-10)15(18)19/h1-9,16-19H/b2-1+
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n/an/an/a 470n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transthyretin


(Homo sapiens (Human))
BDBM50241603
PNG
(CHEMBL4072121)
Show SMILES OB(O)c1ccc(\C=C\c2cc(O)cc(O)c2)c(Cl)c1
Show InChI InChI=1S/C14H12BClO4/c16-14-7-11(15(19)20)4-3-10(14)2-1-9-5-12(17)8-13(18)6-9/h1-8,17-20H/b2-1+
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n/an/an/a 440n/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive binding affinity to human wild type TTR expressed in Escherichia coli BL-21 assessed as equilibrium dissociation constant of second site ...


J Med Chem 60: 7820-7834 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00952
BindingDB Entry DOI: 10.7270/Q26W9D7Z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
11-beta-hydroxysteroid dehydrogenase 1


(Homo sapiens (Human))
BDBM50054786
PNG
(CHEMBL3318964)
Show SMILES Clc1ccc(Oc2cccn3c(nnc23)C2(CC2)c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C21H15Cl2N3O/c22-15-5-3-14(4-6-15)21(11-12-21)20-25-24-19-18(2-1-13-26(19)20)27-17-9-7-16(23)8-10-17/h1-10,13H,11-12H2
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n/an/a 21n/an/an/an/an/an/a



Bristol-Myers Squibb Co.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant 11beta-HSD-1 expressed in HEK293 EBNA cells using [3H]-cortisone and NADPH by scintillation proximity assay


ACS Med Chem Lett 5: 803-8 (2014)


Article DOI: 10.1021/ml500144h
BindingDB Entry DOI: 10.7270/Q2N0186W
More data for this
Ligand-Target Pair