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10 similar compounds to monomer 50177010

Wt: 443.5
BDBM50176993
Wt: 505.4
BDBM50176995
Wt: 384.4
BDBM50176996
Wt: 517.9
BDBM50177006
Wt: 343.8
BDBM50177025
Wt: 306.4
BDBM50177026
Wt: 2309.6
BDBM50177028
Wt: 367.4
BDBM50177042
Wt: 431.5
BDBM50177043
Wt: 526.4
BDBM50177049

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 18 hits for monomerid = 50176993,50176995,50176996,50177006,50177025,50177026,50177028,50177042,50177043,50177049   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50176996
PNG
(CHEMBL3813969)
Show SMILES O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
Show InChI InChI=1S/C22H20N6O/c29-22(27-19-7-5-18(6-8-19)14-28-16-24-15-26-28)20-3-1-2-4-21(20)25-13-17-9-11-23-12-10-17/h1-12,15-16,25H,13-14H2,(H,27,29)
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64n/an/an/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2 (unknown origin)


J Med Chem 59: 4077-86 (2016)

More data for this
Ligand-Target Pair
Sphingosine kinase 2


(Homo sapiens)
BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1
Show InChI InChI=1/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/s2
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1.02E+3n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK2 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50176996
PNG
(CHEMBL3813969)
Show SMILES O=C(Nc1ccc(Cn2cncn2)cc1)c1ccccc1NCc1ccncc1
Show InChI InChI=1S/C22H20N6O/c29-22(27-19-7-5-18(6-8-19)14-28-16-24-15-26-28)20-3-1-2-4-21(20)25-13-17-9-11-23-12-10-17/h1-12,15-16,25H,13-14H2,(H,27,29)
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2.40E+3n/an/an/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Inhibition of VEGFR1 (unknown origin)


J Med Chem 59: 4077-86 (2016)

More data for this
Ligand-Target Pair
Sphingosine kinase 1 (SPHK1)


(Homo sapiens (Human))
BDBM50177006
PNG
(CHEMBL3814849)
Show SMILES Cl.NC(=N)N1CCC[C@H]1c1nc(no1)-c1ccc2cc(OCc3ccc(cc3)C(F)(F)F)ccc2c1
Show InChI InChI=1/C25H22F3N5O2.ClH/c26-25(27,28)19-8-3-15(4-9-19)14-34-20-10-7-16-12-18(6-5-17(16)13-20)22-31-23(35-32-22)21-2-1-11-33(21)24(29)30;/h3-10,12-13,21H,1-2,11,14H2,(H3,29,30);1H/t21-;/s2
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>2.00E+4n/an/an/an/an/an/an/an/a



Virginia Tech

Curated by ChEMBL


Assay Description
Inhibition of human recombinant SphK1 using sphingosine as substrate incubated for 20 mins by scintillation counting analysis in presence of [gamma-3...


ACS Med Chem Lett 7: 229-34 (2016)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 7.87E+3n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed...


J Med Chem 59: 3562-8 (2016)

More data for this
Ligand-Target Pair
14-3-3 protein beta/alpha


(Homo sapiens)
BDBM50177028
PNG
(CHEMBL3814675)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1/C101H157N27O29S3/c1-48(2)33-62(86(142)111-60(25-26-77(131)132)83(139)110-53(11)81(137)114-67(39-76(102)130)91(147)112-61(27-32-160-12)85(141)124-72(45-158)95(151)122-70(36-51(7)8)98(154)128-31-18-24-75(128)100(156)157)116-93(149)69(41-79(135)136)121-87(143)63(34-49(3)4)115-89(145)65(37-54-42-108-57-20-14-13-19-56(54)57)118-94(150)71(44-129)123-88(144)64(35-50(5)6)117-92(148)68(40-78(133)134)120-84(140)59(22-16-29-107-101(103)104)113-97(153)74-23-17-30-127(74)99(155)80(52(9)10)126-96(152)73(46-159)125-90(146)66(38-55-43-105-47-109-55)119-82(138)58-21-15-28-106-58/h13-14,19-20,42-43,47-53,58-75,80,106,108,129,158-159H,15-18,21-41,44-46H2,1-12H3,(H2,102,130)(H,105,109)(H,110,139)(H,111,142)(H,112,147)(H,113,153)(H,114,137)(H,115,145)(H,116,149)(H,117,148)(H,118,150)(H,119,138)(H,120,140)(H,121,143)(H,122,151)(H,123,144)(H,124,141)(H,125,146)(H,126,152)(H,131,132)(H,133,134)(H,135,136)(H,156,157)(H4,103,104,107)/t53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-/s2
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n/an/an/a 7n/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged 125I-labelled 14-3-3beta (unknown origin) expressed in Escherichia coli by solid phase assay


Bioorg Med Chem 24: 3246-54 (2016)

More data for this
Ligand-Target Pair
14-3-3 protein theta


(Homo sapiens)
BDBM50177028
PNG
(CHEMBL3814675)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1/C101H157N27O29S3/c1-48(2)33-62(86(142)111-60(25-26-77(131)132)83(139)110-53(11)81(137)114-67(39-76(102)130)91(147)112-61(27-32-160-12)85(141)124-72(45-158)95(151)122-70(36-51(7)8)98(154)128-31-18-24-75(128)100(156)157)116-93(149)69(41-79(135)136)121-87(143)63(34-49(3)4)115-89(145)65(37-54-42-108-57-20-14-13-19-56(54)57)118-94(150)71(44-129)123-88(144)64(35-50(5)6)117-92(148)68(40-78(133)134)120-84(140)59(22-16-29-107-101(103)104)113-97(153)74-23-17-30-127(74)99(155)80(52(9)10)126-96(152)73(46-159)125-90(146)66(38-55-43-105-47-109-55)119-82(138)58-21-15-28-106-58/h13-14,19-20,42-43,47-53,58-75,80,106,108,129,158-159H,15-18,21-41,44-46H2,1-12H3,(H2,102,130)(H,105,109)(H,110,139)(H,111,142)(H,112,147)(H,113,153)(H,114,137)(H,115,145)(H,116,149)(H,117,148)(H,118,150)(H,119,138)(H,120,140)(H,121,143)(H,122,151)(H,123,144)(H,124,141)(H,125,146)(H,126,152)(H,131,132)(H,133,134)(H,135,136)(H,156,157)(H4,103,104,107)/t53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-/s2
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n/an/an/a 7n/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged 125I-labelled full length human 14-3-3tau expressed in Escherichia coli by solid phase assay


Bioorg Med Chem 24: 3246-54 (2016)

More data for this
Ligand-Target Pair
14-3-3 protein eta


(Homo sapiens)
BDBM50177028
PNG
(CHEMBL3814675)
Show SMILES CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
Show InChI InChI=1/C101H157N27O29S3/c1-48(2)33-62(86(142)111-60(25-26-77(131)132)83(139)110-53(11)81(137)114-67(39-76(102)130)91(147)112-61(27-32-160-12)85(141)124-72(45-158)95(151)122-70(36-51(7)8)98(154)128-31-18-24-75(128)100(156)157)116-93(149)69(41-79(135)136)121-87(143)63(34-49(3)4)115-89(145)65(37-54-42-108-57-20-14-13-19-56(54)57)118-94(150)71(44-129)123-88(144)64(35-50(5)6)117-92(148)68(40-78(133)134)120-84(140)59(22-16-29-107-101(103)104)113-97(153)74-23-17-30-127(74)99(155)80(52(9)10)126-96(152)73(46-159)125-90(146)66(38-55-43-105-47-109-55)119-82(138)58-21-15-28-106-58/h13-14,19-20,42-43,47-53,58-75,80,106,108,129,158-159H,15-18,21-41,44-46H2,1-12H3,(H2,102,130)(H,105,109)(H,110,139)(H,111,142)(H,112,147)(H,113,153)(H,114,137)(H,115,145)(H,116,149)(H,117,148)(H,118,150)(H,119,138)(H,120,140)(H,121,143)(H,122,151)(H,123,144)(H,124,141)(H,125,146)(H,126,152)(H,131,132)(H,133,134)(H,135,136)(H,156,157)(H4,103,104,107)/t53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80-/s2
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n/an/an/a 7n/an/an/an/an/a



RIKEN

Curated by ChEMBL


Assay Description
Binding affinity to GST-tagged 125I-labelled 14-3-3eta (unknown origin) expressed in Escherichia coli by solid phase assay


Bioorg Med Chem 24: 3246-54 (2016)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human))
BDBM50177042
PNG
(CHEMBL3730906)
Show SMILES Cn1ccc2cc(ccc12)-c1cnc2cnc(cn12)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C22H17N5O/c1-26-8-7-16-10-15(5-6-19(16)26)20-11-25-21-12-24-18(13-27(20)21)14-3-2-4-17(9-14)22(23)28/h2-13H,1H3,(H2,23,28)
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n/an/a 427n/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu bind...


J Med Chem 59: 4302-13 (2016)

More data for this
Ligand-Target Pair
Phosphoinositide 3-Kinase (PI3K), delta


(Homo sapiens (human))
BDBM50177043
PNG
(CHEMBL3814671)
Show SMILES CN1CCC(CC1)NCc1ccc(Nc2ncc3cnn([C@H]4C[C@@H]5CC[C@H]4C5)c3n2)cc1
Show InChI InChI=1/C25H33N7/c1-31-10-8-21(9-11-31)26-14-17-3-6-22(7-4-17)29-25-27-15-20-16-28-32(24(20)30-25)23-13-18-2-5-19(23)12-18/h3-4,6-7,15-16,18-19,21,23,26H,2,5,8-14H2,1H3,(H,27,29,30)/t18-,19+,23+/s2
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n/an/a 339n/an/an/an/an/an/a



Janssen Research& Development

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged PIK3CD/PIK3R1 expressed in baculovirus expression system after 60 mins by LanthaScreen Eu bind...


J Med Chem 59: 4302-13 (2016)

More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50177049
PNG
(CHEMBL3813791)
Show SMILES Nc1ncnc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)cc2F)c1\C=N\OCCCO
Show InChI InChI=1S/C25H24F2N6O5/c26-15-2-4-16(5-3-15)32-23(35)25(8-9-25)24(36)33-17-6-7-20(19(27)12-17)38-22-18(21(28)29-14-30-22)13-31-37-11-1-10-34/h2-7,12-14,34H,1,8-11H2,(H,32,35)(H,33,36)(H2,28,29,30)/b31-13+
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n/an/a 280n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA


Bioorg Med Chem 24: 3353-8 (2016)

More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor


(Homo sapiens (human))
BDBM50177049
PNG
(CHEMBL3813791)
Show SMILES Nc1ncnc(Oc2ccc(NC(=O)C3(CC3)C(=O)Nc3ccc(F)cc3)cc2F)c1\C=N\OCCCO
Show InChI InChI=1S/C25H24F2N6O5/c26-15-2-4-16(5-3-15)32-23(35)25(8-9-25)24(36)33-17-6-7-20(19(27)12-17)38-22-18(21(28)29-14-30-22)13-31-37-11-1-10-34/h2-7,12-14,34H,1,8-11H2,(H,32,35)(H,33,36)(H2,28,29,30)/b31-13+
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n/an/a 560n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate incubated for 60 mins by ELISA


Bioorg Med Chem 24: 3353-8 (2016)

More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (human))
BDBM50176995
PNG
(CHEMBL3814018)
Show SMILES OC(=O)CCCOc1cccc(CNC(=O)C#Cc2cn(Cc3ccc(cc3)C(O)=O)c(=O)[nH]c2=O)c1
Show InChI InChI=1S/C26H23N3O8/c30-22(27-14-18-3-1-4-21(13-18)37-12-2-5-23(31)32)11-10-20-16-29(26(36)28-24(20)33)15-17-6-8-19(9-7-17)25(34)35/h1,3-4,6-9,13,16H,2,5,12,14-15H2,(H,27,30)(H,31,32)(H,34,35)(H,28,33,36)
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n/an/a 6n/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP13 (85 to 255 residues) expressed in Escherichia coli using 5-FAM/QXLTM as substrate by fluorometric assay


J Med Chem 59: 4077-86 (2016)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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n/an/an/a 4.08E+4n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 by isothermal titrat...


J Med Chem 59: 3562-8 (2016)

More data for this
Ligand-Target Pair
Pyruvate dehydrogenase kinase isoenzyme 1 (PDK1)


(Homo sapiens (human))
BDBM50177026
PNG
(CHEMBL3814630)
Show SMILES FC(F)(F)c1cc(NC(=O)C(Cl)Cl)ccc1Cl
Show InChI InChI=1S/C9H5Cl3F3NO/c10-6-2-1-4(16-8(17)7(11)12)3-5(6)9(13,14)15/h1-3,7H,(H,16,17)
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UniChem

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n/an/an/a 291n/an/an/an/an/a



University of Macau

Curated by ChEMBL


Assay Description
Competitive binding affinity to recombinant N-terminal 6xHis-SUMO-tagged human PDK1 (29 to 436 residues) expressed in Escherichia coli BL-21 assessed...


J Med Chem 59: 3562-8 (2016)

More data for this
Ligand-Target Pair
Dehydrosqualene desaturase


(Staphylococcus aureus (strain Newman))
BDBM50177025
PNG
(CHEMBL3814865)
Show SMILES Cl.COc1ccc(\C=C\CN(C)Cc2cccc3ccoc23)cc1
Show InChI InChI=1S/C20H21NO2.ClH/c1-21(13-4-5-16-8-10-19(22-2)11-9-16)15-18-7-3-6-17-12-14-23-20(17)18;/h3-12,14H,13,15H2,1-2H3;1H/b5-4+;
UniProtKB/TrEMBL

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n/an/a 684n/an/an/an/an/an/a



East China University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of Staphylococcus aureus Newman 6His-tagged CrtN expressed in Escherichia coli BL21(DE3) using diapophytoene as substrate assessed as pigm...


J Med Chem 59: 3215-30 (2016)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50176993
PNG
(CHEMBL3815076)
Show SMILES CCc1ccc-2c(c1)C(Cc1cc(O)cc(C)c-21)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1/C29H33NO3/c1-3-21-4-9-26-28(17-21)27(19-23-18-24(31)16-20(2)29(23)26)22-5-7-25(8-6-22)33-15-12-30-10-13-32-14-11-30/h4-9,16-18,27,31H,3,10-15,19H2,1-2H3
PDB
MMDB

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KEGG

UniProtKB/SwissProt

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n/an/a 9n/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Displacement of [3H]-17beta-estradiol from human recombinant ERalpha expressed in rabbit reticulocytes


J Med Chem 59: 4077-86 (2016)

More data for this
Ligand-Target Pair
Estrogen receptor


(Homo sapiens (human))
BDBM50176993
PNG
(CHEMBL3815076)
Show SMILES CCc1ccc-2c(c1)C(Cc1cc(O)cc(C)c-21)c1ccc(OCCN2CCOCC2)cc1
Show InChI InChI=1/C29H33NO3/c1-3-21-4-9-26-28(17-21)27(19-23-18-24(31)16-20(2)29(23)26)22-5-7-25(8-6-22)33-15-12-30-10-13-32-14-11-30/h4-9,16-18,27,31H,3,10-15,19H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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antibodypedia
GoogleScholar
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UniChem

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PubMed
n/an/a 190n/an/an/an/an/an/a



Swiss Federal Institute of Technology (ETH)

Curated by ChEMBL


Assay Description
Displacement of [3H]-17beta-estradiol from human recombinant ERbeta expressed in rabbit reticulocytes


J Med Chem 59: 4077-86 (2016)

More data for this
Ligand-Target Pair