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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'fang' and Initial = 'd'   
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
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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2.60n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis


ACS Med Chem Lett 7: 294-9 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50169545
PNG
(CHEMBL3805631)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H28N8O3/c26-25-27-20(16-22-28-24(29-33(22)25)21-5-2-12-36-21)18-3-1-4-19(15-18)31-6-8-32(9-7-31)23(34)17-30-10-13-35-14-11-30/h1-5,12,15-16H,6-11,13-14,17H2,(H2,26,27)
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1.33E+3n/an/an/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant cyclophilin D by surface plasmon resonance analysis


ACS Med Chem Lett 7: 294-9 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50022815
PNG
((3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33...)
Show SMILES CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
Show InChI InChI=1S/C62H111N11O12/c1-25-27-28-40(15)52(75)51-56(79)65-43(26-2)58(81)67(18)33-48(74)68(19)44(29-34(3)4)55(78)66-49(38(11)12)61(84)69(20)45(30-35(5)6)54(77)63-41(16)53(76)64-42(17)57(80)70(21)46(31-36(7)8)59(82)71(22)47(32-37(9)10)60(83)72(23)50(39(13)14)62(85)73(51)24/h25,27,34-47,49-52,75H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t40-,41+,42-,43+,44+,45+,46+,47+,49+,50+,51+,52-/m1/s1
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n/an/a 3.60n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate preincubated for 1 hr followed by substrate addition measured per milli...


ACS Med Chem Lett 7: 294-9 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236010
PNG
(CHEMBL4103319)
Show SMILES C(Nc1ncc(-c2ccc(CN3CCCC3)cc2)c2nncn12)c1ccco1
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n/an/a 7n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of FTase-catalyzed incorporation of [3H]- FPP radioligand into recombinant Ha-Ras by 50% at an enzyme concentration of 1 nM.


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235990
PNG
(CHEMBL4088683)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccco2)n2cnnc12
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235996
PNG
(CHEMBL4079806)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccoc2)n2cnnc12
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n/an/a 9n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236013
PNG
(CHEMBL4081748)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
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n/an/a 13n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235997
PNG
(CHEMBL4105572)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccoc2)n2cnnc12
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n/an/a 19n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb repressive complex 2 (PRC2)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236006
PNG
(CHEMBL4099766)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2cccs2)n2cnnc12
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n/an/a 20n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 22n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb repressive complex 2 (PRC2)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 23.4n/an/an/an/a8.0n/a



Novartis Institutes for BioMedical Research



Assay Description
To assess the compounds potency in the H3K27me0 peptide (21–44)-based PRC2 enzymatic assay, compounds were serially diluted three-fold in DMSO t...


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235992
PNG
(CHEMBL4093147)
Show SMILES Fc1ccccc1-c1cc(C#N)c(NCc2ccco2)n2cnnc12
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n/an/a 30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236010
PNG
(CHEMBL4103319)
Show SMILES C(Nc1ncc(-c2ccc(CN3CCCC3)cc2)c2nncn12)c1ccco1
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n/an/a 32n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM172038
PNG
(US10155002, Compound 44 | US9090562, 143 | US90905...)
Show SMILES CCN(C1CCOCC1)c1cc(cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)-c1ccc(CN2CCOCC2)cc1
Show InChI InChI=1S/C34H44N4O4/c1-5-38(29-10-14-41-15-11-29)32-20-28(27-8-6-26(7-9-27)22-37-12-16-42-17-13-37)19-30(25(32)4)33(39)35-21-31-23(2)18-24(3)36-34(31)40/h6-9,18-20,29H,5,10-17,21-22H2,1-4H3,(H,35,39)(H,36,40)
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n/an/a 40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonist activity against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236012
PNG
(CHEMBL4066526)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2sccc2C)n2cnnc12
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n/an/a 49n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236016
PNG
(CHEMBL4076858)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccccc2)n2cnnc12
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n/an/a 49n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH1/PRC2


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 50n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research



Assay Description
All HMT reactions were performed as described previously [Nasveschuk et al., ACS Med. Chem. Lett., 5:378-383].


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235991
PNG
(CHEMBL4105039)
Show SMILES C(Nc1ncc(-c2ccccc2)c2nncn12)c1ccco1
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n/an/a 52n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236023
PNG
(CHEMBL4081454)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2sccc2Cl)n2cnnc12
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n/an/a 53n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb repressive complex 2 (PRC2)


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 53.5n/an/an/an/a8.0n/a



Novartis Institutes for BioMedical Research



Assay Description
To assess the compounds potency in the H3K27me0 peptide (21–44)-based PRC2 enzymatic assay, compounds were serially diluted three-fold in DMSO t...


Nat Chem Biol 13: 381-388 (2017)


Article DOI: 10.1038/nchembio.2304
BindingDB Entry DOI: 10.7270/Q2S75F64
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235989
PNG
(CHEMBL4067448)
Show SMILES N#Cc1cc(-c2ccccc2)c2nncn2c1NCc1ccco1
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n/an/a 62n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50236000
PNG
(CHEMBL4095382)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccon2)n2cnnc12
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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50236002
PNG
(CHEMBL4103134)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccno2)n2cnnc12
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n/an/a 69n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235995
PNG
(CHEMBL4097833)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2cccs2)n2cnnc12
PDB

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n/an/a 93n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236024
PNG
(CHEMBL4085389)
Show SMILES COc1ccccc1CNc1ncc(-c2ccc(CN(C)C)cc2)c2nncn12
PDB

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n/an/a 94n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236011
PNG
(CHEMBL4086716)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccno2)n2cnnc12
PDB

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n/an/a 130n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235998
PNG
(CHEMBL4087691)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2cnco2)n2cnnc12
PDB

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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236009
PNG
(CHEMBL4104753)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccc(F)s2)n2cnnc12
PDB

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n/an/a 150n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM50039251
PNG
((R)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)pi...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H](-[#6]-1)-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-18(14)17(19-15(2)8-12-25-19)6-4-10-21-9-3-5-16(13-21)20(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m1/s1
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n/an/a 191n/an/an/an/an/an/a



Institute of Microbiology

Curated by ChEMBL


Assay Description
Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting


Bioorg Med Chem 17: 6540-6 (2009)


Article DOI: 10.1016/j.bmc.2009.08.010
BindingDB Entry DOI: 10.7270/Q26110DK
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50235992
PNG
(CHEMBL4093147)
Show SMILES Fc1ccccc1-c1cc(C#N)c(NCc2ccco2)n2cnnc12
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n/an/a 210n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM225230
PNG
(EED226)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
Show InChI InChI=1S/C17H15N5O3S/c1-26(23,24)14-6-4-12(5-7-14)15-10-19-17(22-11-20-21-16(15)22)18-9-13-3-2-8-25-13/h2-8,10-11H,9H2,1H3,(H,18,19)
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n/an/a 220n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236017
PNG
(CHEMBL4070157)
Show SMILES C(Nc1ncc(-c2ccccc2)c2cncn12)c1ccco1
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n/an/a 260n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Agonist activity was determined against hPR (human progesterone receptor) compared to that of progesterone (100%)


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235999
PNG
(CHEMBL4067992)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2cnco2)n2cnnc12
PDB

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n/an/a 290n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM50304268
PNG
((S)-2-(1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6]-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C20H25NO2S2/c1-14-7-11-24-19(14)17(20-15(2)8-12-25-20)6-4-10-21-9-3-5-16(21)13-18(22)23/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,22,23)/t16-/m0/s1
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n/an/a 340n/an/an/an/an/an/a



Institute of Microbiology

Curated by ChEMBL


Assay Description
Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting


Bioorg Med Chem 17: 6540-6 (2009)


Article DOI: 10.1016/j.bmc.2009.08.010
BindingDB Entry DOI: 10.7270/Q26110DK
More data for this
Ligand-Target Pair
GABA transporter


(Mus musculus)
BDBM50304266
PNG
((S)-2-(1-(4,4-diphenylbut-3-enyl)pyrrolidin-2-yl)a...)
Show SMILES [#8]-[#6](=O)-[#6]-[#6@@H]-1-[#6]-[#6]-[#6]-[#7]-1-[#6]-[#6]\[#6]=[#6](\c1ccccc1)-c1ccccc1 |r|
Show InChI InChI=1S/C22H25NO2/c24-22(25)17-20-13-7-15-23(20)16-8-14-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,14,20H,7-8,13,15-17H2,(H,24,25)/t20-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



Institute of Microbiology

Curated by ChEMBL


Assay Description
Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting


Bioorg Med Chem 17: 6540-6 (2009)


Article DOI: 10.1016/j.bmc.2009.08.010
BindingDB Entry DOI: 10.7270/Q26110DK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase transforming protein Src


(Avian sarcoma virus)
BDBM3354
PNG
(2,2 -Diselenobis[N,1-dimethyl-1H-indole-3-carboxam...)
Show SMILES CNC(=O)c1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2C)n(C)c2ccccc12
Show InChI InChI=1S/C22H22N4O2Se2/c1-23-19(27)17-13-9-5-7-11-15(13)25(3)21(17)29-30-22-18(20(28)24-2)14-10-6-8-12-16(14)26(22)4/h5-12H,1-4H3,(H,23,27)(H,24,28)
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n/an/a 400n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236008
PNG
(CHEMBL4065278)
Show SMILES CN(C)Cc1ccc(cc1)-c1cc(C#N)c(NCc2ccc(F)s2)n2cnnc12
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n/an/a 510n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Binding affinity was determined against hPR-A (human progesterone receptor) using progesterone radioligand in competitive binding assay


J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
EZH2/SUZ12/EED/RBBP7/RBBP4


(Homo sapiens (Human))
BDBM50236003
PNG
(CHEMBL4096234)
Show SMILES N#Cc1c2CCN(Cc3ccccc3)Cc2c2nncn2c1NCc1ccco1
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n/an/a 620n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
GABA transporter


(Mus musculus)
BDBM50304267
PNG
((S)-1-(4,4-bis(3-methylthiophen-2-yl)but-3-enyl)py...)
Show SMILES [#6]-c1ccsc1\[#6](=[#6]/[#6]-[#6]-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](-[#8])=O)-c1sccc1-[#6] |r|
Show InChI InChI=1S/C19H23NO2S2/c1-13-7-11-23-17(13)15(18-14(2)8-12-24-18)5-3-9-20-10-4-6-16(20)19(21)22/h5,7-8,11-12,16H,3-4,6,9-10H2,1-2H3,(H,21,22)/t16-/m0/s1
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n/an/a 650n/an/an/an/an/an/a



Institute of Microbiology

Curated by ChEMBL


Assay Description
Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting


Bioorg Med Chem 17: 6540-6 (2009)


Article DOI: 10.1016/j.bmc.2009.08.010
BindingDB Entry DOI: 10.7270/Q26110DK
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50236001
PNG
(CHEMBL4078858)
Show SMILES CN(C)Cc1ccc(cc1)-c1cnc(NCc2ccon2)n2cnnc12
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n/an/a 770n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3361
PNG
((2R)-2-amino-3-[2-({3-[(2R)-2-amino-2-(benzylcarba...)
Show SMILES N[C@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H36N6O2Se2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)/t29-,30-/m1/s1
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n/an/a 900n/an/an/an/a7.422



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
Polycomb protein EED (EED)


(Homo sapiens (Human))
BDBM50235994
PNG
(CHEMBL4063655)
Show SMILES N#Cc1ccc2nncn2c1NCc1ccco1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL




J Med Chem 60: 2215-2226 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01576
BindingDB Entry DOI: 10.7270/Q20G3NDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM3362
PNG
((2S)-2-amino-3-[2-({3-[(2S)-2-amino-2-(benzylcarba...)
Show SMILES N[C@@H](Cc1c([Se][Se]c2[nH]c3ccccc3c2C[C@H](N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C36H36N6O2Se2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)/t29-,30-/m0/s1
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n/an/a 1.30E+3n/an/an/an/a7.422



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase D


(Homo sapiens (Human))
BDBM50169545
PNG
(CHEMBL3805631)
Show SMILES CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(=O)Nc1ccc(cc1)S(N)(=O)=O
Show InChI InChI=1S/C25H28N8O3/c26-25-27-20(16-22-28-24(29-33(22)25)21-5-2-12-36-21)18-3-1-4-19(15-18)31-6-8-32(9-7-31)23(34)17-30-10-13-35-14-11-30/h1-5,12,15-16H,6-11,13-14,17H2,(H2,26,27)
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n/an/a 1.49E+3n/an/an/an/an/an/a



University of Kansas

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cyclophilin D using Suc-AAPF-MCA as substrate preincubated for 1 hr followed by substrate addition measured per milli...


ACS Med Chem Lett 7: 294-9 (2016)


BindingDB Entry DOI: 10.7270/Q24T6M8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase transforming protein Src


(Avian sarcoma virus)
BDBM3351
PNG
(2-amino-3-[2-({3-[2-amino-2-(benzylcarbamoyl)ethyl...)
Show SMILES NC(Cc1c(SSc2[nH]c3ccccc3c2CC(N)C(=O)NCc2ccccc2)[nH]c2ccccc12)C(=O)NCc1ccccc1
Show InChI InChI=1S/C36H36N6O2S2/c37-29(33(43)39-21-23-11-3-1-4-12-23)19-27-25-15-7-9-17-31(25)41-35(27)45-46-36-28(26-16-8-10-18-32(26)42-36)20-30(38)34(44)40-22-24-13-5-2-6-14-24/h1-18,29-30,41-42H,19-22,37-38H2,(H,39,43)(H,40,44)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase transforming protein Src


(Avian sarcoma virus)
BDBM3352
PNG
(2,2 -Diselenobis[1-methyl-1H-indole-3-carboxylic a...)
Show SMILES Cn1c([Se][Se]c2c(C(=O)OC(C)(C)C)c3ccccc3n2C)c(C(=O)OC(C)(C)C)c2ccccc12
Show InChI InChI=1S/C28H32N2O4Se2/c1-27(2,3)33-25(31)21-17-13-9-11-15-19(17)29(7)23(21)35-36-24-22(26(32)34-28(4,5)6)18-14-10-12-16-20(18)30(24)8/h9-16H,1-8H3
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase transforming protein Src


(Avian sarcoma virus)
BDBM3358
PNG
(1-[2-(diethylamino)ethyl]-2-({1-[2-(diethylamino)e...)
Show SMILES CCN(CC)CCn1c([Se][Se]c2c(C(=O)NC)c3ccccc3n2CCN(CC)CC)c(C(=O)NC)c2ccccc12
Show InChI InChI=1S/C32H44N6O2Se2/c1-7-35(8-2)19-21-37-25-17-13-11-15-23(25)27(29(39)33-5)31(37)41-42-32-28(30(40)34-6)24-16-12-14-18-26(24)38(32)22-20-36(9-3)10-4/h11-18H,7-10,19-22H2,1-6H3,(H,33,39)(H,34,40)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.70E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase transforming protein Src


(Avian sarcoma virus)
BDBM3355
PNG
(2,2 -Diselenobis[N-[2-(diethylamino)ethyl]-1-methy...)
Show SMILES CCN(CC)CCNC(=O)c1c([Se][Se]c2c(C(=O)NCCN(CC)CC)c3ccccc3n2C)n(C)c2ccccc12
Show InChI InChI=1S/C32H44N6O2Se2/c1-7-37(8-2)21-19-33-29(39)27-23-15-11-13-17-25(23)35(5)31(27)41-42-32-28(24-16-12-14-18-26(24)36(32)6)30(40)34-20-22-38(9-3)10-4/h11-18H,7-10,19-22H2,1-6H3,(H,33,39)(H,34,40)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.80E+3n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research



Assay Description
IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the transfer of the terminal phosphate from [gamma-32P] labe...


J Med Chem 40: 413-26 (1997)


Article DOI: 10.1021/jm960689b
BindingDB Entry DOI: 10.7270/Q2TH8JWJ
More data for this
Ligand-Target Pair
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