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PubMed code 28441502

Compile data set for download or QSAR
Found 4 hits of Enzyme Inhibition Constant Data   
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
P-gp nanodisc·BD-vinblastine


(Mus musculus (Mouse))
BDBM227643
PNG
(Vinblastine)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
PDB

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 8.80E+3n/an/an/an/an/a22.5



University of Washington



Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v...


Biochemistry 56: 2506-2517 (2017)


Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N
More data for this
Ligand-Target Pair
P-gp nanodisc·BD-verapamil


(Mus musculus (Mouse))
BDBM227643
PNG
(Vinblastine)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC
Show InChI InChI=1S/C46H58N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
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KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.75E+4n/an/an/an/an/a22.5



University of Washington



Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v...


Biochemistry 56: 2506-2517 (2017)


Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N
More data for this
Ligand-Target Pair
P-gp nanodisc·BD-verapamil


(Mus musculus (Mouse))
BDBM81939
PNG
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)
Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
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KEGG
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/a 1.73E+5n/an/an/an/an/a22.5



University of Washington



Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v...


Biochemistry 56: 2506-2517 (2017)


Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N
More data for this
Ligand-Target Pair
P-gp nanodisc·BD-vinblastine


(Mus musculus (Mouse))
BDBM50001839
PNG
(CHEMBL428647 | PACLITAXEL | taxol)
Show SMILES CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C47H51NO14/c1-25-31(60-43(56)36(52)35(28-16-10-7-11-17-28)48-41(54)29-18-12-8-13-19-29)23-47(57)40(61-42(55)30-20-14-9-15-21-30)38-45(6,32(51)22-33-46(38,24-58-33)62-27(3)50)39(53)37(59-26(2)49)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-52,57H,22-24H2,1-6H3,(H,48,54)/t31-,32-,33+,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
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CHEMBL
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MMDB
PC cid
PC sid
PDB
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Patents


Similars

Article
PubMed
n/an/a 3.27E+5n/an/an/an/an/a22.5



University of Washington



Assay Description
For the data shown, 25 nM BD-verapamil was added to various P-gp nanodisc concentrations in the presence of 1 μM empty nanodiscs, and 50 nM BD-v...


Biochemistry 56: 2506-2517 (2017)


Article DOI: 10.1021/acs.biochem.6b01245
BindingDB Entry DOI: 10.7270/Q20G3J1N
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%