Found 202 hits with Last Name = 'ottmann' and Initial = 'c' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Apoptosis regulator Bcl-2
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| <0.0100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of BCL-2 (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| 48 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of BCL-XL (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| 210 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Peroxisome proliferator-activated receptor gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| 230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.bmc.2022.116877
BindingDB Entry DOI: 10.7270/Q2GB282C |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bcl-2-like protein 2
(Homo sapiens (Human)) | BDBM50270877
((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...)Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1 | PDB
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| 245 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of BCL-W (unknown origin) by fluorescence polarization assay |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
Bcl-2-like protein 1
(Homo sapiens (Human)) | BDBM50270876
(3-((E)-2-Biphenyl-3-yl-vinyl)-4'-fluoro-biphenyl-4...)Show SMILES OC(=O)c1ccc(cc1\C=C\c1cccc(c1)-c1ccccc1)-c1ccc(F)cc1 Show InChI InChI=1S/C27H19FO2/c28-25-14-11-21(12-15-25)23-13-16-26(27(29)30)24(18-23)10-9-19-5-4-8-22(17-19)20-6-2-1-3-7-20/h1-18H,(H,29,30)/b10-9+ | PDB
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| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of BCL-XL (unknown origin) incubated for 15 mins by fluorescence polarization assay |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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| n/a | n/a | 7.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 7.80 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 9.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Baculoviral IAP repeat-containing protein 2
(Homo sapiens (Human)) | BDBM50450046
(CHEMBL4173974)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1 | PDB
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| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of CIAP1 (unknown origin) |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50106301
(CHEMBL3598140)Show SMILES OC(=O)c1ccc(cc1)-c1nn(C(=O)c2c(Cl)cccc2C(F)(F)F)c2ccccc12 Show InChI InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595941
(CHEMBL5200206)Show SMILES OC(=O)c1ccc(\C=C\c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(14.41,-34.54,;12.94,-34.07,;11.81,-35.11,;12.62,-32.56,;11.15,-32.09,;10.82,-30.59,;11.97,-29.56,;11.64,-28.05,;10.18,-27.58,;9.85,-26.08,;8.44,-25.46,;8.6,-23.93,;10.1,-23.6,;10.88,-24.93,;12.4,-25.08,;13.17,-26.41,;14.68,-26.09,;14.83,-24.56,;13.42,-23.93,;7.12,-26.23,;7.12,-27.78,;8.46,-28.55,;5.78,-28.55,;4.45,-27.78,;4.45,-26.24,;5.78,-25.47,;5.78,-23.93,;7.11,-23.15,;4.44,-23.16,;5.76,-22.38,;13.43,-30.02,;13.76,-31.52,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595938
(CHEMBL5197292)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(43.77,-15.96,;42.3,-15.49,;41.16,-16.52,;41.98,-13.98,;40.51,-13.51,;40.18,-12.01,;41.33,-10.98,;41,-9.47,;39.54,-9,;39.21,-7.5,;37.8,-6.88,;37.96,-5.34,;39.46,-5.02,;40.24,-6.35,;41.76,-6.5,;42.53,-7.83,;44.04,-7.51,;44.19,-5.97,;42.78,-5.35,;36.47,-7.65,;36.48,-9.2,;37.81,-9.97,;35.14,-9.97,;33.81,-9.2,;33.81,-7.65,;35.14,-6.88,;35.13,-5.34,;36.47,-4.57,;33.8,-4.58,;35.12,-3.8,;42.79,-11.44,;43.12,-12.94,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595946
(CHEMBL5180168)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cn[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(13.95,-52.84,;12.48,-52.37,;11.34,-53.41,;12.15,-50.87,;10.69,-50.4,;10.36,-48.89,;11.51,-47.86,;11.18,-46.36,;9.71,-45.89,;9.39,-44.38,;7.98,-43.76,;8.13,-42.23,;9.64,-41.9,;10.41,-43.23,;11.94,-43.39,;12.71,-44.72,;14.22,-44.39,;14.37,-42.86,;12.96,-42.24,;6.65,-44.53,;6.66,-46.08,;7.99,-46.85,;5.32,-46.85,;3.99,-46.08,;3.99,-44.54,;5.32,-43.77,;5.31,-42.23,;6.64,-41.45,;3.98,-41.46,;5.3,-40.68,;12.97,-48.32,;13.3,-49.82,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50510872
(CHEMBL4303404)Show SMILES Cc1noc2[C@H](CC(N)=O)N=C(c3ccc(Cl)cc3)c3ccccc3-c12 |r,t:10| Show InChI InChI=1S/C20H16ClN3O2/c1-11-18-14-4-2-3-5-15(14)19(12-6-8-13(21)9-7-12)23-16(10-17(22)25)20(18)26-24-11/h2-9,16H,10H2,1H3,(H2,22,25)/t16-/m0/s1 | PDB
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Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of BRD4 bromodomain-1 (unknown origin) by TR-FRET assay |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
E3 ubiquitin-protein ligase XIAP
(Homo sapiens (Human)) | BDBM50450046
(CHEMBL4173974)Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1 |r| Show InChI InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/t20-,21-,25-/m1/s1 | PDB
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Taros Chemicals GmbH & Co. KG
Curated by ChEMBL
| Assay Description
Inhibition of XIAP (unknown origin) |
Eur J Med Chem 167: 76-95 (2019)
Article DOI: 10.1016/j.ejmech.2019.01.084
BindingDB Entry DOI: 10.7270/Q2HH6PDC |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595945
(CHEMBL5178739)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2ccc[nH]2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(80.73,-36.17,;79.26,-35.7,;78.12,-36.74,;78.94,-34.2,;77.47,-33.73,;77.14,-32.22,;78.29,-31.19,;77.96,-29.69,;76.5,-29.22,;76.17,-27.71,;74.76,-27.09,;74.92,-25.56,;76.42,-25.23,;77.2,-26.56,;78.72,-26.72,;79.49,-28.05,;81,-27.72,;81.15,-26.19,;79.74,-25.57,;73.43,-27.86,;73.44,-29.41,;74.77,-30.18,;72.1,-30.18,;70.77,-29.41,;70.77,-27.87,;72.1,-27.1,;72.09,-25.56,;73.43,-24.78,;70.76,-24.79,;72.08,-24.01,;79.75,-31.65,;80.08,-33.15,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595944
(CHEMBL5177875)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(63.42,-34.59,;61.95,-34.12,;60.81,-35.16,;61.62,-32.62,;60.15,-32.15,;59.83,-30.64,;60.97,-29.61,;60.65,-28.11,;59.18,-27.64,;58.86,-26.13,;57.45,-25.51,;57.6,-23.98,;59.11,-23.65,;59.88,-24.98,;61.4,-25.14,;62.18,-26.47,;63.68,-26.14,;63.84,-24.61,;62.43,-23.99,;56.12,-26.28,;56.13,-27.83,;57.46,-28.6,;54.79,-28.61,;53.45,-27.83,;53.46,-26.29,;54.78,-25.52,;54.78,-23.98,;56.11,-23.21,;53.44,-23.21,;54.77,-22.43,;62.43,-30.07,;62.76,-31.57,;64.23,-32.04,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595946
(CHEMBL5180168)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cn[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(13.95,-52.84,;12.48,-52.37,;11.34,-53.41,;12.15,-50.87,;10.69,-50.4,;10.36,-48.89,;11.51,-47.86,;11.18,-46.36,;9.71,-45.89,;9.39,-44.38,;7.98,-43.76,;8.13,-42.23,;9.64,-41.9,;10.41,-43.23,;11.94,-43.39,;12.71,-44.72,;14.22,-44.39,;14.37,-42.86,;12.96,-42.24,;6.65,-44.53,;6.66,-46.08,;7.99,-46.85,;5.32,-46.85,;3.99,-46.08,;3.99,-44.54,;5.32,-43.77,;5.31,-42.23,;6.64,-41.45,;3.98,-41.46,;5.3,-40.68,;12.97,-48.32,;13.3,-49.82,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595945
(CHEMBL5178739)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2ccc[nH]2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(80.73,-36.17,;79.26,-35.7,;78.12,-36.74,;78.94,-34.2,;77.47,-33.73,;77.14,-32.22,;78.29,-31.19,;77.96,-29.69,;76.5,-29.22,;76.17,-27.71,;74.76,-27.09,;74.92,-25.56,;76.42,-25.23,;77.2,-26.56,;78.72,-26.72,;79.49,-28.05,;81,-27.72,;81.15,-26.19,;79.74,-25.57,;73.43,-27.86,;73.44,-29.41,;74.77,-30.18,;72.1,-30.18,;70.77,-29.41,;70.77,-27.87,;72.1,-27.1,;72.09,-25.56,;73.43,-24.78,;70.76,-24.79,;72.08,-24.01,;79.75,-31.65,;80.08,-33.15,)| | PDB
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TBA
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Displacement of Alexa647-labeled MRL-87 from human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595944
(CHEMBL5177875)Show SMILES OC(=O)c1ccc(OCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(63.42,-34.59,;61.95,-34.12,;60.81,-35.16,;61.62,-32.62,;60.15,-32.15,;59.83,-30.64,;60.97,-29.61,;60.65,-28.11,;59.18,-27.64,;58.86,-26.13,;57.45,-25.51,;57.6,-23.98,;59.11,-23.65,;59.88,-24.98,;61.4,-25.14,;62.18,-26.47,;63.68,-26.14,;63.84,-24.61,;62.43,-23.99,;56.12,-26.28,;56.13,-27.83,;57.46,-28.6,;54.79,-28.61,;53.45,-27.83,;53.46,-26.29,;54.78,-25.52,;54.78,-23.98,;56.11,-23.21,;53.44,-23.21,;54.77,-22.43,;62.43,-30.07,;62.76,-31.57,;64.23,-32.04,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519883
(CHEMBL4522217)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(18.26,-45.22,;17.1,-46.24,;17.4,-47.75,;15.63,-45.74,;14.47,-46.77,;13.01,-46.28,;12.71,-44.76,;11.24,-44.26,;10.08,-45.29,;8.62,-44.8,;7.36,-45.69,;6.12,-44.77,;6.6,-43.3,;8.16,-43.32,;9.08,-42.08,;10.62,-42.1,;11.11,-40.65,;9.88,-39.73,;8.62,-40.62,;7.34,-47.23,;8.67,-48.01,;10,-47.25,;8.65,-49.54,;7.31,-50.3,;5.98,-49.52,;6,-47.98,;4.68,-47.2,;4.7,-45.66,;3.34,-47.95,;3.34,-46.42,;13.86,-43.74,;15.32,-44.22,)| Show InChI InChI=1S/C22H15ClF3N3O3/c23-17-3-1-2-16(22(24,25)26)18(17)19-15(20(32-29-19)13-8-9-27-10-13)11-28-14-6-4-12(5-7-14)21(30)31/h1-10,27-28H,11H2,(H,30,31) | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595942
(CHEMBL5177120)Show SMILES OC(=O)c1ccc(\C=C/c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(-2.23,-6.05,;-3.56,-5.28,;-4.9,-6.05,;-3.56,-3.74,;-2.22,-2.97,;-2.23,-1.42,;-3.56,-.65,;-3.57,.89,;-2.24,1.66,;-.9,.9,;.51,1.54,;1.54,.39,;.78,-.94,;-.73,-.62,;-.76,-2.16,;-2.02,-3.05,;-1.57,-4.52,;-.03,-4.55,;.47,-3.09,;.82,3.03,;-.33,4.05,;-1.79,3.57,;-.02,5.56,;1.45,6.05,;2.6,5.02,;2.28,3.51,;3.43,2.49,;3.12,.98,;4.9,2.97,;4.52,1.4,;-4.89,-1.42,;-4.9,-2.97,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595942
(CHEMBL5177120)Show SMILES OC(=O)c1ccc(\C=C/c2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(-2.23,-6.05,;-3.56,-5.28,;-4.9,-6.05,;-3.56,-3.74,;-2.22,-2.97,;-2.23,-1.42,;-3.56,-.65,;-3.57,.89,;-2.24,1.66,;-.9,.9,;.51,1.54,;1.54,.39,;.78,-.94,;-.73,-.62,;-.76,-2.16,;-2.02,-3.05,;-1.57,-4.52,;-.03,-4.55,;.47,-3.09,;.82,3.03,;-.33,4.05,;-1.79,3.57,;-.02,5.56,;1.45,6.05,;2.6,5.02,;2.28,3.51,;3.43,2.49,;3.12,.98,;4.9,2.97,;4.52,1.4,;-4.89,-1.42,;-4.9,-2.97,)| | PDB
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Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519881
(CHEMBL4435145)Show SMILES Cc1cc2n(nc(-c3ccc(cc3)C(O)=O)c2s1)C(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Competitive inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) ass... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
14-3-3 protein zeta/delta
(Homo sapiens) | BDBM50246102
(CHEMBL4096939)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(O)=O)C(=O)N1)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O |r,TLB:60:72:75:79.77.78,THB:77:76:73:79.78.80,77:78:75.76.81:73,80:78:75:81.72.73,80:72:75:79.77.78| Show InChI InChI=1S/C68H109N13O21/c1-35(2)23-45(57(92)72-37(5)55(90)74-44(54(70)89)28-42(62(97)98)63(99)100)75-59(94)47(29-51(85)86)76-58(93)46(24-36(3)4)78-64(101)67(8)22-18-16-14-12-10-9-11-13-15-17-21-66(7,80-50(84)34-71-56(91)43(73-38(6)82)19-20-49(69)83)65(102)79-53(61(96)77-48(30-52(87)88)60(95)81-67)68-31-39-25-40(32-68)27-41(26-39)33-68/h35-37,39-48,53H,9-34H2,1-8H3,(H2,69,83)(H2,70,89)(H,71,91)(H,72,92)(H,73,82)(H,74,90)(H,75,94)(H,76,93)(H,77,96)(H,78,101)(H,79,102)(H,80,84)(H,81,95)(H,85,86)(H,87,88)(H,97,98)(H,99,100)/t37-,39?,40?,41?,43-,44-,45-,46-,47-,48-,53+,66-,67-,68?/m0/s1 | PDB
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Chemical Genomics Centre of the Max Planck Society
Curated by ChEMBL
| Assay Description
Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay |
J Med Chem 60: 8982-8988 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01221
BindingDB Entry DOI: 10.7270/Q2ZW1PBD |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519885
(CHEMBL4469931)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2ccco2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(42.15,-26.31,;40.99,-27.34,;41.3,-28.85,;39.53,-26.84,;38.36,-27.87,;36.9,-27.38,;36.6,-25.86,;35.14,-25.36,;33.98,-26.39,;32.51,-25.9,;31.26,-26.79,;30.01,-25.87,;30.49,-24.4,;32.05,-24.41,;32.97,-23.18,;34.5,-23.2,;34.99,-21.74,;33.76,-20.82,;32.51,-21.71,;31.24,-28.33,;32.56,-29.1,;33.9,-28.35,;32.55,-30.64,;31.2,-31.4,;29.88,-30.62,;29.89,-29.08,;28.57,-28.29,;28.59,-26.76,;27.23,-29.04,;27.24,-27.52,;37.75,-24.84,;39.22,-25.32,)| Show InChI InChI=1S/C22H14ClF3N2O4/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(32-28-19)17-5-2-10-31-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30) | PDB
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Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
14-3-3 protein zeta/delta
(Homo sapiens) | BDBM50246112
(CHEMBL4069746)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(N)=O |r| Show InChI InChI=1S/C59H101N13O18/c1-32(2)25-38(51(84)63-35(7)49(82)68-43(31-73)48(61)81)65-54(87)41(28-46(77)78)66-52(85)39(26-33(3)4)70-57(90)59(10)24-20-18-16-14-12-11-13-15-17-19-23-58(9,71-45(76)30-62-50(83)37(64-36(8)74)21-22-44(60)75)56(89)69-40(27-34(5)6)53(86)67-42(29-47(79)80)55(88)72-59/h32-35,37-43,73H,11-31H2,1-10H3,(H2,60,75)(H2,61,81)(H,62,83)(H,63,84)(H,64,74)(H,65,87)(H,66,85)(H,67,86)(H,68,82)(H,69,89)(H,70,90)(H,71,76)(H,72,88)(H,77,78)(H,79,80)/t35-,37-,38-,39-,40-,41-,42-,43-,58-,59-/m0/s1 | PDB
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Chemical Genomics Centre of the Max Planck Society
Curated by ChEMBL
| Assay Description
Inhibition of TAMRA-labeled cRaf peptide binding to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr by fluorescence polarization assay |
J Med Chem 60: 8982-8988 (2017)
Article DOI: 10.1021/acs.jmedchem.7b01221
BindingDB Entry DOI: 10.7270/Q2ZW1PBD |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595943
(CHEMBL5189438)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1F |(45.61,-34.71,;44.15,-34.24,;43.01,-35.27,;43.82,-32.73,;42.35,-32.26,;42.03,-30.76,;43.17,-29.73,;42.85,-28.22,;41.38,-27.75,;41.05,-26.25,;39.64,-25.63,;39.8,-24.09,;41.3,-23.77,;42.08,-25.1,;43.6,-25.25,;44.38,-26.58,;45.88,-26.26,;46.04,-24.72,;44.63,-24.1,;38.32,-26.4,;38.32,-27.95,;39.66,-28.72,;36.99,-28.72,;35.65,-27.95,;35.65,-26.4,;36.98,-25.63,;36.98,-24.09,;38.31,-23.32,;35.64,-23.33,;36.96,-22.55,;44.63,-30.19,;44.96,-31.69,;46.43,-32.15,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50519884
(CHEMBL4438380)Show SMILES OC(=O)c1ccc(NCc2c(noc2-c2cccs2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(66.05,-26.26,;64.89,-27.29,;65.19,-28.8,;63.42,-26.79,;62.26,-27.81,;60.8,-27.32,;60.5,-25.81,;59.03,-25.31,;57.87,-26.33,;56.41,-25.84,;55.15,-26.74,;53.91,-25.81,;54.39,-24.34,;55.95,-24.36,;56.86,-23.13,;58.4,-23.14,;58.89,-21.69,;57.66,-20.77,;56.4,-21.66,;55.13,-28.28,;56.46,-29.05,;57.79,-28.29,;56.44,-30.59,;55.1,-31.34,;53.77,-30.56,;53.79,-29.03,;52.47,-28.24,;52.49,-26.7,;51.13,-28.99,;51.13,-27.46,;61.65,-24.78,;63.11,-25.27,)| Show InChI InChI=1S/C22H14ClF3N2O3S/c23-16-4-1-3-15(22(24,25)26)18(16)19-14(20(31-28-19)17-5-2-10-32-17)11-27-13-8-6-12(7-9-13)21(29)30/h1-10,27H,11H2,(H,29,30) | PDB
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antibodypedia
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 1.75E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Technische Universiteit Eindhoven
Curated by ChEMBL
| Assay Description
Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inh... |
J Med Chem 63: 241-259 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01372
BindingDB Entry DOI: 10.7270/Q2XP78BB |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595948
(CHEMBL5205628)Show SMILES Cc1cc(c[nH]1)-c1onc(c1COc1ccc(cc1)C(O)=O)-c1c(Cl)cccc1C(F)(F)F |(52.23,-44.54,;51.09,-43.52,;49.58,-43.84,;48.81,-42.51,;49.83,-41.36,;51.24,-41.98,;47.29,-42.36,;46.51,-41.03,;45.01,-41.35,;44.85,-42.89,;46.26,-43.51,;46.58,-45.01,;48.05,-45.48,;48.38,-46.99,;47.23,-48.02,;47.56,-49.52,;49.02,-49.99,;50.17,-48.95,;49.84,-47.45,;49.35,-51.5,;50.82,-51.97,;48.21,-52.53,;43.52,-43.66,;43.53,-45.21,;44.86,-45.98,;42.19,-45.98,;40.86,-45.21,;40.86,-43.66,;42.19,-42.89,;42.18,-41.35,;43.51,-40.58,;40.85,-40.59,;42.17,-39.81,)| | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
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PubMed
| n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595947
(CHEMBL5182239)Show SMILES Cn1ccc(c1)-c1onc(c1COc1ccc(cc1)C(O)=O)-c1c(Cl)cccc1C(F)(F)F |(33.85,-41.98,;32.52,-42.75,;32.37,-44.28,;30.86,-44.61,;30.09,-43.28,;31.11,-42.13,;28.57,-43.13,;27.79,-41.79,;26.29,-42.12,;26.13,-43.65,;27.54,-44.27,;27.87,-45.78,;29.33,-46.25,;29.66,-47.75,;28.51,-48.78,;28.84,-50.29,;30.31,-50.76,;31.45,-49.72,;31.12,-48.22,;30.63,-52.26,;32.1,-52.73,;29.49,-53.3,;24.8,-44.42,;24.81,-45.98,;26.14,-46.74,;23.47,-46.75,;22.14,-45.98,;22.14,-44.43,;23.47,-43.66,;23.46,-42.12,;24.8,-41.35,;22.13,-41.36,;23.45,-40.57,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
Nuclear receptor ROR-gamma
(Homo sapiens (Human)) | BDBM50595939
(CHEMBL5209370)Show SMILES OC(=O)c1ccc(SCc2c(noc2-c2cc[nH]c2)-c2c(Cl)cccc2C(F)(F)F)cc1 |(61.1,-16.42,;59.63,-15.95,;58.49,-16.99,;59.3,-14.45,;57.83,-13.98,;57.51,-12.47,;58.65,-11.44,;58.33,-9.94,;56.86,-9.47,;56.54,-7.96,;55.13,-7.34,;55.28,-5.81,;56.79,-5.48,;57.56,-6.81,;59.08,-6.97,;59.86,-8.3,;61.36,-7.97,;61.52,-6.44,;60.11,-5.82,;53.8,-8.11,;53.81,-9.66,;55.14,-10.43,;52.47,-10.43,;51.13,-9.66,;51.14,-8.12,;52.47,-7.35,;52.46,-5.81,;53.79,-5.04,;51.13,-5.04,;52.45,-4.26,;60.11,-11.9,;60.44,-13.4,)| | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
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| n/a | n/a | 2.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00475
BindingDB Entry DOI: 10.7270/Q2W66QS1 |
More data for this
Ligand-Target Pair | |
14-3-3 protein sigma
(Homo sapiens (Human)) | BDBM50462078
(CHEMBL4243744)Show SMILES Oc1ccc(CCNC(=O)[C@H](COP(O)(O)=O)NC(=O)CNC(=O)c2ccc(CCl)cc2)cc1 |r| Show InChI InChI=1S/C21H25ClN3O8P/c22-11-15-1-5-16(6-2-15)20(28)24-12-19(27)25-18(13-33-34(30,31)32)21(29)23-10-9-14-3-7-17(26)8-4-14/h1-8,18,26H,9-13H2,(H,23,29)(H,24,28)(H,25,27)(H2,30,31,32)/t18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| KEGG
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Eindhoven University of Technology
Curated by ChEMBL
| Assay Description
Inhibition of TMR-GG-RLSHpSSLPG-NH2 binding to recombinant human GST-tagged 14-3-3-sigma preincubated for 30 mins followed by TMR-GG-RLSHpSSLPG-NH2 a... |
J Med Chem 61: 3755-3778 (2018)
Article DOI: 10.1021/acs.jmedchem.7b00574
BindingDB Entry DOI: 10.7270/Q2RB7781 |
More data for this
Ligand-Target Pair | |
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