Found 18 hits of Enzyme Inhibition Constant Data Target/Host
(Institution) | Ligand | Target/Host
Links | Ligand
Links | Trg + Lig
Links | Ki
nM | ΔG°
kJ/mole | IC50
nM | Kd
nM | EC50/IC50
nM | koff
s-1 | kon
M-1s-1 | pH | Temp
°C |
|---|
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106221
(US9695174, Ko134)Show SMILES CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500541
(CHEMBL3747380)Show SMILES [H][C@@]12Cc3c([nH]c4ccccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC(C)(C)C)NC2=O |r| Show InChI InChI=1S/C25H34N4O3/c1-14(2)12-19-22-16(15-8-6-7-9-17(15)26-22)13-20-23(31)27-18(24(32)29(19)20)10-11-21(30)28-25(3,4)5/h6-9,14,18-20,26H,10-13H2,1-5H3,(H,27,31)(H,28,30)/t18-,19-,20-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500540
(CHEMBL3747767)Show SMILES [H][C@@]12Cc3c([nH]c4ccccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCC(O)=O)NC2=O |r| Show InChI InChI=1S/C21H25N3O4/c1-11(2)9-16-19-13(12-5-3-4-6-14(12)22-19)10-17-20(27)23-15(7-8-18(25)26)21(28)24(16)17/h3-6,11,15-17,22H,7-10H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-,17-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106203
(US9695174, I-1)Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106209
(US9695174, 4)Show SMILES COc1ccc2c3C[C@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 610 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106203
(US9695174, I-1)Show SMILES COc1ccc2c3C[C@@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 610 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106157
(US9695174, 8)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1OC)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500539
(CHEMBL3746825)Show SMILES [H][C@]12Cc3c([nH]c4cc(OC)c(OC)cc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O |r| Show InChI InChI=1S/C21H27N3O4/c1-10(2)6-15-19-13(7-16-20(25)22-11(3)21(26)24(15)16)12-8-17(27-4)18(28-5)9-14(12)23-19/h8-11,15-16,23H,6-7H2,1-5H3,(H,22,25)/t11-,15-,16+/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106207
(US9695174, 12)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106216
(US9695174, 12A)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate assessed as Ko143 IC50 measured at 30 to 120 mins by microplate scinti... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106207
(US9695174, 12)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.98E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106221
(US9695174, Ko134)Show SMILES CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c1ccccc31)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 3.25E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500541
(CHEMBL3747380)Show SMILES [H][C@@]12Cc3c([nH]c4ccccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)NC(C)(C)C)NC2=O |r| Show InChI InChI=1S/C25H34N4O3/c1-14(2)12-19-22-16(15-8-6-7-9-17(15)26-22)13-20-23(31)27-18(24(32)29(19)20)10-11-21(30)28-25(3,4)5/h6-9,14,18-20,26H,10-13H2,1-5H3,(H,27,31)(H,28,30)/t18-,19-,20-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.87E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106157
(US9695174, 8)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@@H](Cc3c2cc1OC)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500539
(CHEMBL3746825)Show SMILES [H][C@]12Cc3c([nH]c4cc(OC)c(OC)cc34)[C@H](CC(C)C)N1C(=O)[C@H](C)NC2=O |r| Show InChI InChI=1S/C21H27N3O4/c1-10(2)6-15-19-13(7-16-20(25)22-11(3)21(26)24(15)16)12-8-17(27-4)18(28-5)9-14(12)23-19/h8-11,15-16,23H,6-7H2,1-5H3,(H,22,25)/t11-,15-,16+/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106209
(US9695174, 4)Show SMILES COc1ccc2c3C[C@H]4N([C@@H](CC(C)C)c3[nH]c2c1)C(=O)[C@H](C)NC4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM50500540
(CHEMBL3747767)Show SMILES [H][C@@]12Cc3c([nH]c4ccccc34)[C@H](CC(C)C)N1C(=O)[C@H](CCC(O)=O)NC2=O |r| Show InChI InChI=1S/C21H25N3O4/c1-11(2)9-16-19-13(12-5-3-4-6-14(12)22-19)10-17-20(27)23-15(7-8-18(25)26)21(28)24(16)17/h3-6,11,15-17,22H,7-10H2,1-2H3,(H,23,27)(H,25,26)/t15-,16-,17-/m0/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
Broad substrate specificity ATP-binding cassette transporter ABCG2
(Homo sapiens (Human)) | BDBM106216
(US9695174, 12A)Show SMILES COc1cc2[nH]c3[C@H](CC(C)C)N4[C@H](Cc3c2cc1C)C(=O)N[C@@H](C)C4=O |r| | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Takeda Pharmaceuticals International Co.
Curated by ChEMBL
| Assay Description
Inhibition of BCRP in human Caco2 cells using 3H-Estron-3-sulfate as substrate measured at 30 to 120 mins by microplate scintillation and luminescenc... |
Bioorg Med Chem Lett 26: 551-555 (2016)
Article DOI: 10.1016/j.bmcl.2015.11.077
BindingDB Entry DOI: 10.7270/Q2HX1GPQ |
More data for this
Ligand-Target Pair | |
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