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Compile Data Set for Download or QSAR

Found 162 hits with Last Name = 'ambudkar' and Initial = 'sv'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50603613
PNG
(CHEMBL5169644)
Show SMILES [H][C@]12C[C@@]1([C@@H](O)[C@@H](O)[C@@H]2n1ccc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1)C(=O)OCC |r|
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210n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50603613
PNG
(CHEMBL5169644)
Show SMILES [H][C@]12C[C@@]1([C@@H](O)[C@@H](O)[C@@H]2n1ccc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1)C(=O)OCC |r|
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483n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Homo sapiens (Human))
BDBM50603612
PNG
(CHEMBL5171777)
Show SMILES COc1cc(CCNC2=NC(=NC3=NC=NC23)C#Cc2ccc(Cl)s2)ccc1O |c:10,14,t:8,12|
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6.82E+3n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Adenosine receptor A3


(Mus musculus)
BDBM50603613
PNG
(CHEMBL5169644)
Show SMILES [H][C@]12C[C@@]1([C@@H](O)[C@@H](O)[C@@H]2n1ccc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1)C(=O)OCC |r|
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>1.00E+4n/an/an/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 6.20n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 7.10n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 7.80n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50425387
PNG
(CHEMBL2311806)
Show SMILES Cc1cn(cn1)-c1cc(C)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)
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n/an/a 8.20n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50425385
PNG
(CHEMBL2311807)
Show SMILES Cc1cn(cn1)-c1cc(F)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
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n/an/a 10n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 15n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50425387
PNG
(CHEMBL2311806)
Show SMILES Cc1cn(cn1)-c1cc(C)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)
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n/an/a 17n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 19n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on mitoxantrone-induced cytotoxicity by measuring mitox...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50425385
PNG
(CHEMBL2311807)
Show SMILES Cc1cn(cn1)-c1cc(F)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
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n/an/a 26n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50425386
PNG
(CHEMBL2311808)
Show SMILES Cc1cn(cn1)-c1cccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H23N7O/c1-18-8-9-20(26(35)31-22-6-3-7-23(14-22)34-16-19(2)30-17-34)13-25(18)33-27-29-12-10-24(32-27)21-5-4-11-28-15-21/h3-17H,1-2H3,(H,31,35)(H,29,32,33)
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n/an/a 33n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM151585
PNG
(US11739089, Compound Ketoconazole | US8987315, Ket...)
Show SMILES CC(=O)N1CCN(CC1)c1ccc(OCC2COC(Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
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n/an/a 40n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) expressed in baculosomes


J Med Chem 61: 834-864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01340
BindingDB Entry DOI: 10.7270/Q20R9RVX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 42n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 44n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 51n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Mast/stem cell growth factor receptor Kit


(Homo sapiens (Human))
BDBM50425387
PNG
(CHEMBL2311806)
Show SMILES Cc1cn(cn1)-c1cc(C)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)
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n/an/a 55n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 60n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 70n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 75n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor alpha


(Homo sapiens (Human))
BDBM50425386
PNG
(CHEMBL2311808)
Show SMILES Cc1cn(cn1)-c1cccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H23N7O/c1-18-8-9-20(26(35)31-22-6-3-7-23(14-22)34-16-19(2)30-17-34)13-25(18)33-27-29-12-10-24(32-27)21-5-4-11-28-15-21/h3-17H,1-2H3,(H,31,35)(H,29,32,33)
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n/an/a 84n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 86n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 90n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of human ABCG2-mediated multidrug resistance in HEK293/R482 cells assessed as effect on topotecan-induced cytotoxicity by measuring topoteca...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50247405
PNG
(CHEMBL4077753)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(C(C)C)c1nc(cs1)C(=O)NC1CCC(F)(F)CC1
Show InChI InChI=1S/C24H31F2N3O5S/c1-13(2)19(29-21(30)14-10-17(32-3)20(34-5)18(11-14)33-4)23-28-16(12-35-23)22(31)27-15-6-8-24(25,26)9-7-15/h10-13,15,19H,6-9H2,1-5H3,(H,27,31)(H,29,30)
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n/an/a 100n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Displacement of [125I]-IAAP from human P-gp expressed in high five insect cell membrane vesicles preincubated for 10 mins followed by photocrosslinki...


J Med Chem 61: 834-864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01340
BindingDB Entry DOI: 10.7270/Q20R9RVX
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50237710
PNG
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)
Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)
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n/an/a 108n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Receptor-type tyrosine-protein kinase FLT3


(Homo sapiens (Human))
BDBM50425385
PNG
(CHEMBL2311807)
Show SMILES Cc1cn(cn1)-c1cc(F)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
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n/an/a 118n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 130n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425387
PNG
(CHEMBL2311806)
Show SMILES Cc1cn(cn1)-c1cc(C)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C28H25N7O/c1-18-11-23(14-24(12-18)35-16-20(3)31-17-35)32-27(36)21-7-6-19(2)26(13-21)34-28-30-10-8-25(33-28)22-5-4-9-29-15-22/h4-17H,1-3H3,(H,32,36)(H,30,33,34)
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n/an/a 136n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 144n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 148n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50425385
PNG
(CHEMBL2311807)
Show SMILES Cc1cn(cn1)-c1cc(F)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
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n/an/a 179n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 310n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 367n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on topotecan-induced cytotoxicity by mea...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 410n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50603613
PNG
(CHEMBL5169644)
Show SMILES [H][C@]12C[C@@]1([C@@H](O)[C@@H](O)[C@@H]2n1ccc2c(NCCc3ccccc3)nc(nc12)C#Cc1ccccc1)C(=O)OCC |r|
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n/an/a 440n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 442n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human H460-MX20 cells assessed as effect on mitoxantrone-induced cytotoxicity by ...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50545548
PNG
(CHEMBL4633247)
Show SMILES [H][C@@]12Cc3c([nH]c4cc(OC)ccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCOC(=O)C(C)(C)C)NC2=O |r|
Show InChI InChI=1S/C26H35N3O5/c1-14(2)11-20-22-17(16-8-7-15(33-6)12-19(16)27-22)13-21-23(30)28-18(24(31)29(20)21)9-10-34-25(32)26(3,4)5/h7-8,12,14,18,20-21,27H,9-11,13H2,1-6H3,(H,28,30)/t18-,20-,21-/m0/s1
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n/an/a 580n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on mitoxantrone-induced cytotoxicity by m...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50603614
PNG
(CHEMBL5196742)
Show SMILES [H][C@]12C[C@@]1([C@@H](O)[C@@H](O)[C@@H]2n1ccc2c(NCCCc3ccc(OC)c(O)c3)nc(nc12)C#Cc1ccc(Cl)s1)C(=O)OCC |r|
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TBA



Citation and Details

Article DOI: 10.1016/j.ejmech.2022.114103
BindingDB Entry DOI: 10.7270/Q2PV6QGP
More data for this
Ligand-Target Pair
Broad substrate specificity ATP-binding cassette transporter ABCG2


(Homo sapiens (Human))
BDBM50068270
PNG
((E)-3-(4-hydroxy-2-methoxy-5-(2-methylbut-3-en-2-y...)
Show SMILES COc1cc(O)c(cc1\C=C\C(=O)c1ccc(O)cc1)C(C)(C)C=C
Show InChI InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+
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n/an/a 610n/an/an/an/an/an/a



Taipei Chang Gung Memorial Hospital

Curated by ChEMBL


Assay Description
Reversal of ABCG2 (unknown origin)-mediated multidrug resistance in human S1-M1-80 cells assessed as effect on topotecan-induced cytotoxicity by meas...


J Nat Prod 83: 1461-1472 (2020)


Article DOI: 10.1021/acs.jnatprod.9b01022
BindingDB Entry DOI: 10.7270/Q27D2ZQP
More data for this
Ligand-Target Pair
Discoidin domain-containing receptor 2


(Homo sapiens (Human))
BDBM50425386
PNG
(CHEMBL2311808)
Show SMILES Cc1cn(cn1)-c1cccc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H23N7O/c1-18-8-9-20(26(35)31-22-6-3-7-23(14-22)34-16-19(2)30-17-34)13-25(18)33-27-29-12-10-24(32-27)21-5-4-11-28-15-21/h3-17H,1-2H3,(H,31,35)(H,29,32,33)
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n/an/a 653n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50015306
PNG
(CHEMBL3263842)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)N[C@@H](C(C)C)c1nc(cs1)C(=O)Nc1ccccc1C(=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H31N3O6S/c1-18(2)26(34-29(36)20-15-24(38-3)28(40-5)25(16-20)39-4)31-33-23(17-41-31)30(37)32-22-14-10-9-13-21(22)27(35)19-11-7-6-8-12-19/h6-18,26H,1-5H3,(H,32,37)(H,34,36)/t26-/m0/s1
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n/an/a 720n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Displacement of [125I]IAPP from ABCB1 (unknown origin) expressed in High Five insect cell membrane at >5 uM preincubated for 10 mins by autoradiograp...


J Med Chem 57: 4058-72 (2014)


Article DOI: 10.1021/jm401966m
BindingDB Entry DOI: 10.7270/Q2794671
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50425385
PNG
(CHEMBL2311807)
Show SMILES Cc1cn(cn1)-c1cc(F)cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)c1
Show InChI InChI=1S/C27H22FN7O/c1-17-5-6-19(10-25(17)34-27-30-9-7-24(33-27)20-4-3-8-29-14-20)26(36)32-22-11-21(28)12-23(13-22)35-15-18(2)31-16-35/h3-16H,1-2H3,(H,32,36)(H,30,33,34)
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n/an/a 750n/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate


Bioorg Med Chem Lett 23: 682-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.111
BindingDB Entry DOI: 10.7270/Q2PK0HG5
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50247406
PNG
(CHEMBL4089061)
Show SMILES COc1cc(cc(OC)c1OC)C(=O)NC(Cc1ccccc1)c1nc(cs1)C(=O)NC1CCC(F)(F)CC1
Show InChI InChI=1S/C28H31F2N3O5S/c1-36-22-14-18(15-23(37-2)24(22)38-3)25(34)32-20(13-17-7-5-4-6-8-17)27-33-21(16-39-27)26(35)31-19-9-11-28(29,30)12-10-19/h4-8,14-16,19-20H,9-13H2,1-3H3,(H,31,35)(H,32,34)
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n/an/a 760n/an/an/an/an/an/a



St. John's University

Curated by ChEMBL


Assay Description
Displacement of [125I]-IAAP from human P-gp expressed in high five insect cell membrane vesicles preincubated for 10 mins followed by photocrosslinki...


J Med Chem 61: 834-864 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01340
BindingDB Entry DOI: 10.7270/Q20R9RVX
More data for this
Ligand-Target Pair
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