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Compile Data Set for Download or QSAR

Found 105 hits with Last Name = 'pavana' and Initial = 'rk'   
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
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232828
PNG
(CHEMBL4099329)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H21N5O/c1-26(16-8-10-17(27-2)11-9-16)20-19-18(24-21(22)25-20)15(13-23-19)12-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H2,22,24,25)
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n/an/a 1.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 1.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232824
PNG
(CHEMBL4060996)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C23H24N4O/c1-16-24-21-18(14-17-8-6-5-7-9-17)15-26(2)22(21)23(25-16)27(3)19-10-12-20(28-4)13-11-19/h5-13,15H,14H2,1-4H3
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n/an/a 2.30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232823
PNG
(CHEMBL4099682)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1
Show InChI InChI=1S/C22H22N4O/c1-15-23-20-17(13-16-7-5-4-6-8-16)14-26(2)21(20)22(24-15)25-18-9-11-19(27-3)12-10-18/h4-12,14H,13H2,1-3H3,(H,23,24,25)
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n/an/a 2.60n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232827
PNG
(CHEMBL4104515)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
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n/an/a 4.90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232823
PNG
(CHEMBL4099682)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1
Show InChI InChI=1S/C22H22N4O/c1-15-23-20-17(13-16-7-5-4-6-8-16)14-26(2)21(20)22(24-15)25-18-9-11-19(27-3)12-10-18/h4-12,14H,13H2,1-3H3,(H,23,24,25)
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n/an/a 7.20n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232828
PNG
(CHEMBL4099329)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H21N5O/c1-26(16-8-10-17(27-2)11-9-16)20-19-18(24-21(22)25-20)15(13-23-19)12-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H2,22,24,25)
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n/an/a 8.10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232824
PNG
(CHEMBL4060996)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C23H24N4O/c1-16-24-21-18(14-17-8-6-5-7-9-17)15-26(2)22(21)23(25-16)27(3)19-10-12-20(28-4)13-11-19/h5-13,15H,14H2,1-4H3
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n/an/a 10n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4810
PNG
((3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-...)
Show SMILES Cc1cc(C)c(\C=C2/C(=O)Nc3ccccc23)[nH]1
Show InChI InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
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n/an/a 13n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 19n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 19n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50511732
PNG
(CHEMBL4434743)
Show SMILES OCCn1c2ccccc2c2cncn12
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n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM370419
PNG
(2-(5H-imidazo[5,1-a]isoindol-5-yl)ethanol | US1023...)
Show SMILES OCCC1c2ccccc2-c2cncn12
Show InChI InChI=1S/C12H12N2O/c15-6-5-11-9-3-1-2-4-10(9)12-7-13-8-14(11)12/h1-4,7-8,11,15H,5-6H2
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n/an/a 20n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50019928
PNG
(CHEMBL3287222)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C22H22N4O.ClH/c1-15-24-20-17(13-16-7-5-4-6-8-16)14-23-21(20)22(25-15)26(2)18-9-11-19(27-3)12-10-18;/h4-12,14,23H,13H2,1-3H3;1H
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n/an/a 21n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232823
PNG
(CHEMBL4099682)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)cn(C)c23)cc1
Show InChI InChI=1S/C22H22N4O/c1-15-23-20-17(13-16-7-5-4-6-8-16)14-26(2)21(20)22(24-15)25-18-9-11-19(27-3)12-10-18/h4-12,14H,13H2,1-3H3,(H,23,24,25)
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n/an/a 27n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232828
PNG
(CHEMBL4099329)
Show SMILES COc1ccc(cc1)N(C)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H21N5O/c1-26(16-8-10-17(27-2)11-9-16)20-19-18(24-21(22)25-20)15(13-23-19)12-14-6-4-3-5-7-14/h3-11,13,23H,12H2,1-2H3,(H2,22,24,25)
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n/an/a 27n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50019931
PNG
(CHEMBL3287219)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)c(OC)c1
Show InChI InChI=1S/C22H22N4O2.ClH/c1-14-24-20-16(11-15-7-5-4-6-8-15)13-23-21(20)22(25-14)26-18-10-9-17(27-2)12-19(18)28-3;/h4-10,12-13,23H,11H2,1-3H3,(H,24,25,26);1H
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n/an/a 30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232827
PNG
(CHEMBL4104515)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
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n/an/a 30n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232824
PNG
(CHEMBL4060996)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C23H24N4O/c1-16-24-21-18(14-17-8-6-5-7-9-17)15-26(2)22(21)23(25-16)27(3)19-10-12-20(28-4)13-11-19/h5-13,15H,14H2,1-4H3
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n/an/a 33n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232827
PNG
(CHEMBL4104515)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)cn(C)c12
Show InChI InChI=1S/C25H26N4O/c1-17-26-23-20(14-18-8-5-4-6-9-18)16-28(2)24(23)25(27-17)29-13-7-10-19-15-21(30-3)11-12-22(19)29/h4-6,8-9,11-12,15-16H,7,10,13-14H2,1-3H3
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n/an/a 33n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232826
PNG
(CHEMBL4069672)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C24H24N4O/c1-16-26-22-19(13-17-7-4-3-5-8-17)15-25-23(22)24(27-16)28-12-6-9-18-14-20(29-2)10-11-21(18)28/h3-5,7-8,10-11,14-15,25H,6,9,12-13H2,1-2H3
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n/an/a 34n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232826
PNG
(CHEMBL4069672)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C24H24N4O/c1-16-26-22-19(13-17-7-4-3-5-8-17)15-25-23(22)24(27-16)28-12-6-9-18-14-20(29-2)10-11-21(18)28/h3-5,7-8,10-11,14-15,25H,6,9,12-13H2,1-2H3
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n/an/a 39n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50019930
PNG
(CHEMBL3287220)
Show SMILES Cl.COc1ccc(Nc2nc(C)nc3c(Cc4ccccc4)c[nH]c23)cc1
Show InChI InChI=1S/C21H20N4O.ClH/c1-14-23-19-16(12-15-6-4-3-5-7-15)13-22-20(19)21(24-14)25-17-8-10-18(26-2)11-9-17;/h3-11,13,22H,12H2,1-2H3,(H,23,24,25);1H
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n/an/a 41n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232825
PNG
(CHEMBL4072383)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H23N5O/c1-29-18-9-10-19-16(13-18)8-5-11-28(19)22-21-20(26-23(24)27-22)17(14-25-21)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,25H,5,8,11-12H2,1H3,(H2,24,26,27)
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n/an/a 47n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50019929
PNG
(CHEMBL3287221)
Show SMILES Cl.CN(c1ccccc1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C21H20N4.ClH/c1-15-23-19-17(13-16-9-5-3-6-10-16)14-22-20(19)21(24-15)25(2)18-11-7-4-8-12-18;/h3-12,14,22H,13H2,1-2H3;1H
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n/an/a 50n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50511733
PNG
(CHEMBL4443553)
Show SMILES OCCC1c2cncn2-c2ccccc12
Show InChI InChI=1S/C12H12N2O/c15-6-5-10-9-3-1-2-4-11(9)14-8-13-7-12(10)14/h1-4,7-8,10,15H,5-6H2
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n/an/a 60n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM4814
PNG
(CHEMBL535 | N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fl...)
Show SMILES CCN(CC)CCNC(=O)c1c(C)[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c1C
Show InChI InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
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n/an/a 83n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232825
PNG
(CHEMBL4072383)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H23N5O/c1-29-18-9-10-19-16(13-18)8-5-11-28(19)22-21-20(26-23(24)27-22)17(14-25-21)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,25H,5,8,11-12H2,1H3,(H2,24,26,27)
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n/an/a 84n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232826
PNG
(CHEMBL4069672)
Show SMILES Cl.COc1ccc2N(CCCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C24H24N4O/c1-16-26-22-19(13-17-7-4-3-5-8-17)15-25-23(22)24(27-16)28-12-6-9-18-14-20(29-2)10-11-21(18)28/h3-5,7-8,10-11,14-15,25H,6,9,12-13H2,1-2H3
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n/an/a 90n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511717
PNG
(CHEMBL4437257)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2cnccc2[C@H]1O |r|
Show InChI InChI=1S/C19H17N3O/c23-19-13-7-8-20-9-12(13)5-6-16(19)18-15-4-2-1-3-14(15)17-10-21-11-22(17)18/h1-4,7-11,16,18-19,23H,5-6H2/t16-,18+,19+/m0/s1
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n/an/a<100n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50232822
PNG
(CHEMBL4098409)
Show SMILES Cl.COc1ccc2N(CCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H22N4O/c1-15-25-21-18(12-16-6-4-3-5-7-16)14-24-22(21)23(26-15)27-11-10-17-13-19(28-2)8-9-20(17)27/h3-9,13-14,24H,10-12H2,1-2H3
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n/an/a 167n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of EGFR in human A431 cells assessed as reduction in EGF induced phosphorylation preincubated for 60 mins followed by EGF addition measure...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50019927
PNG
(CHEMBL3287223)
Show SMILES Cl.COc1ccc(cc1)N(C)c1nc(C)nc2cc[nH]c12
Show InChI InChI=1S/C15H16N4O.ClH/c1-10-17-13-8-9-16-14(13)15(18-10)19(2)11-4-6-12(20-3)7-5-11;/h4-9,16H,1-3H3;1H
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n/an/a 182n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 in human U251 cells by phosphotyrosine ELISA


ACS Med Chem Lett 5: 480-4 (2014)


Article DOI: 10.1021/ml4004793
BindingDB Entry DOI: 10.7270/Q2H133KM
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232822
PNG
(CHEMBL4098409)
Show SMILES Cl.COc1ccc2N(CCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H22N4O/c1-15-25-21-18(12-16-6-4-3-5-7-16)14-24-22(21)23(26-15)27-11-10-17-13-19(28-2)8-9-20(17)27/h3-9,13-14,24H,10-12H2,1-2H3
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n/an/a>200n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2


(Homo sapiens (Human))
BDBM50232822
PNG
(CHEMBL4098409)
Show SMILES Cl.COc1ccc2N(CCc2c1)c1nc(C)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H22N4O/c1-15-25-21-18(12-16-6-4-3-5-7-16)14-24-22(21)23(26-15)27-11-10-17-13-19(28-2)8-9-20(17)27/h3-9,13-14,24H,10-12H2,1-2H3
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n/an/a>200n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of VEGFR-2 in human U251 cells assessed as reduction in VEGF induced phosphorylation preincubated for 60 mins followed by VEGF addition me...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50232825
PNG
(CHEMBL4072383)
Show SMILES COc1ccc2N(CCCc2c1)c1nc(N)nc2c(Cc3ccccc3)c[nH]c12
Show InChI InChI=1S/C23H23N5O/c1-29-18-9-10-19-16(13-18)8-5-11-28(19)22-21-20(26-23(24)27-22)17(14-25-21)12-15-6-3-2-4-7-15/h2-4,6-7,9-10,13-14,25H,5,8,11-12H2,1H3,(H2,24,26,27)
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Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PDGFR-beta in human SF539 cells assessed as reduction in PDGF-BB induced phosphorylation preincubated for 60 mins followed by PDGF-BB a...


Bioorg Med Chem 25: 545-556 (2017)


Article DOI: 10.1016/j.bmc.2016.11.026
BindingDB Entry DOI: 10.7270/Q27W6FF7
More data for this
Ligand-Target Pair
Indoleamine 2,3-dioxygenase 1


(Homo sapiens (Human))
BDBM370555
PNG
((1R,4r)-4-((R)-2-((S)-6-fluoro-5H-imidazo[5,1- a]i...)
Show SMILES O[C@H](C[C@H]1c2c(cccc2F)-c2cncn12)[C@H]1CC[C@H](O)CC1 |r,wU:19.22,wD:3.2,1.0,16.19,(-.99,-3.03,;-.22,-1.7,;-.99,-.37,;-2.53,-.37,;-3.37,.92,;-4.85,.53,;-5.94,1.61,;-5.54,3.1,;-4.06,3.5,;-2.97,2.41,;-1.48,2.81,;-4.93,-1.01,;-5.9,-2.21,;-5.06,-3.5,;-3.58,-3.1,;-3.5,-1.56,;1.32,-1.7,;2.09,-3.03,;3.63,-3.03,;4.4,-1.7,;5.94,-1.7,;3.63,-.37,;2.09,-.37,)|
Show InChI InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
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n/an/a 450n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of IDO1 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511719
PNG
(CHEMBL4548068)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCOC[C@H]1O |r|
Show InChI InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511715
PNG
(CHEMBL4540245)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])COCC[C@H]1O |r|
Show InChI InChI=1S/C15H16N2O2/c18-14-5-6-19-8-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
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n/an/a 650n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511728
PNG
(CHEMBL4577396)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccccc2[C@H]1O |r|
Show InChI InChI=1S/C20H18N2O/c23-20-14-6-2-1-5-13(14)9-10-17(20)19-16-8-4-3-7-15(16)18-11-21-12-22(18)19/h1-8,11-12,17,19-20,23H,9-10H2/t17-,19+,20+/m0/s1
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n/an/a 840n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511729
PNG
(CHEMBL4589215)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)P(C)(C)=O |r|
Show InChI InChI=1S/C22H23N2O2P/c1-27(2,26)15-9-7-14-8-10-18(22(25)19(14)11-15)21-17-6-4-3-5-16(17)20-12-23-13-24(20)21/h3-7,9,11-13,18,21-22,25H,8,10H2,1-2H3/t18-,21+,22-/m0/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511727
PNG
(CHEMBL4447185)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccncc2[C@H]1O |r|
Show InChI InChI=1S/C19H17N3O/c23-19-15(6-5-12-7-8-20-9-16(12)19)18-14-4-2-1-3-13(14)17-10-21-11-22(17)18/h1-4,7-11,15,18-19,23H,5-6H2/t15-,18+,19-/m0/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511716
PNG
(CHEMBL4539108)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2cc(ccc2[C@H]1O)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H20N2O3S/c1-27(25,26)14-7-9-15-13(10-14)6-8-18(21(15)24)20-17-5-3-2-4-16(17)19-11-22-12-23(19)20/h2-5,7,9-12,18,20-21,24H,6,8H2,1H3/t18-,20+,21+/m0/s1
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n/an/a 2.80E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511710
PNG
(CHEMBL4541824)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)C#N |r|
Show InChI InChI=1S/C21H17N3O/c22-10-13-5-6-14-7-8-17(21(25)18(14)9-13)20-16-4-2-1-3-15(16)19-11-23-12-24(19)20/h1-6,9,11-12,17,20-21,25H,7-8H2/t17-,20+,21-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511726
PNG
(CHEMBL4440730)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2c(cnn2C)[C@H]1O |r|
Show InChI InChI=1S/C18H18N4O/c1-21-15-7-6-13(18(23)14(15)8-20-21)17-12-5-3-2-4-11(12)16-9-19-10-22(16)17/h2-5,8-10,13,17-18,23H,6-7H2,1H3/t13-,17+,18-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511731
PNG
(CHEMBL4544695)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)C(N)=O |r|
Show InChI InChI=1S/C21H19N3O2/c22-21(26)13-6-5-12-7-8-16(20(25)17(12)9-13)19-15-4-2-1-3-14(15)18-10-23-11-24(18)19/h1-6,9-11,16,19-20,25H,7-8H2,(H2,22,26)/t16-,19+,20-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511714
PNG
(CHEMBL4520696)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2ccc(cc2[C@H]1O)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H20N2O3S/c1-27(25,26)14-8-6-13-7-9-17(21(24)18(13)10-14)20-16-5-3-2-4-15(16)19-11-22-12-23(19)20/h2-6,8,10-12,17,20-21,24H,7,9H2,1H3/t17-,20+,21-/m0/s1
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n/an/a 6.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50511736
PNG
(CHEMBL4572482)
Show SMILES OCCC1c2ccccc2-c2cnsc12
Show InChI InChI=1S/C12H11NOS/c14-6-5-10-8-3-1-2-4-9(8)11-7-13-15-12(10)11/h1-4,7,10,14H,5-6H2
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n/an/a 7.00E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TDO using L-tryptophan as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins...


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50511730
PNG
(CHEMBL4590789)
Show SMILES [H][C@@]1(c2ccccc2-c2cncn12)[C@]1([H])CCc2nonc2[C@H]1O |r|
Show InChI InChI=1S/C16H14N4O2/c21-16-11(5-6-12-14(16)19-22-18-12)15-10-4-2-1-3-9(10)13-7-17-8-20(13)15/h1-4,7-8,11,15-16,21H,5-6H2/t11-,15+,16-/m0/s1
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n/an/a 8.20E+3n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
Tryptophan 2,3-dioxygenase


(Homo sapiens (Human))
BDBM50285416
PNG
(CHEMBL4161733)
Show SMILES [H][C@]1(CC[C@@H](CC1)c1ccnc2ccc(F)cc12)[C@@H](C)C(=O)Nc1ccc(Cl)cc1 |r,wU:18.21,1.0,wD:4.7,(66.16,-9.22,;66.17,-7.68,;66.16,-6.15,;67.5,-5.38,;68.84,-6.15,;68.83,-7.69,;67.5,-8.46,;70.18,-5.39,;71.5,-6.16,;72.84,-5.4,;72.84,-3.85,;71.5,-3.08,;71.5,-1.55,;70.17,-.79,;68.84,-1.56,;67.5,-.8,;68.85,-3.09,;70.18,-3.85,;64.83,-8.46,;64.84,-10,;63.5,-7.69,;63.49,-6.14,;62.16,-8.46,;60.83,-7.69,;59.49,-8.47,;58.15,-7.69,;58.16,-6.14,;56.82,-5.38,;59.49,-5.38,;60.83,-6.14,)|
Show InChI InChI=1S/C24H24ClFN2O/c1-15(24(29)28-20-9-6-18(25)7-10-20)16-2-4-17(5-3-16)21-12-13-27-23-11-8-19(26)14-22(21)23/h6-17H,2-5H2,1H3,(H,28,29)/t15-,16-,17+/m1/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Inhibition of TDO (unknown origin)


ACS Med Chem Lett 11: 541-549 (2020)


Article DOI: 10.1021/acsmedchemlett.0c00004
BindingDB Entry DOI: 10.7270/Q2RR22JS
More data for this
Ligand-Target Pair
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