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PubMed code 10198227

Compile data set for download or QSAR
Found 3 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
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50390978
PNG
(VALSPODAR)
Show SMILES C\C=C\C[C@@H](C)C(=O)[C@@H]1N(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)C(=O)[C@@H](NC1=O)C(C)C)C(C)C |r|
Show InChI InChI=1S/C63H111N11O12/c1-26-27-28-41(16)53(76)52-57(80)67-49(38(10)11)61(84)68(19)33-48(75)69(20)44(29-34(2)3)56(79)66-50(39(12)13)62(85)70(21)45(30-35(4)5)55(78)64-42(17)54(77)65-43(18)58(81)71(22)46(31-36(6)7)59(82)72(23)47(32-37(8)9)60(83)73(24)51(40(14)15)63(86)74(52)25/h26-27,34-47,49-52H,28-33H2,1-25H3,(H,64,78)(H,65,77)(H,66,79)(H,67,80)/b27-26+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51+,52+/m1/s1
PDB

UniProtKB/SwissProt

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MCE
KEGG
PC cid
PC sid
UniChem

Similars
Article
PubMed
 1.30E+3n/an/an/an/an/an/an/an/a



University of Tennessee Medical Center

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VBL 100 cells

Biochem Biophys Res Commun 257: 410-3 (1999)


Article DOI: 10.1006/bbrc.1999.0475
BindingDB Entry DOI: 10.7270/Q2SJ1MP2
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(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
PDB

UniProtKB/SwissProt

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MCE
KEGG
MMDB
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Article
PubMed
 1.80E+3n/an/an/an/an/an/an/an/a



University of Tennessee Medical Center

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VLB100 cells

Biochem Biophys Res Commun 257: 410-3 (1999)


Article DOI: 10.1006/bbrc.1999.0475
BindingDB Entry DOI: 10.7270/Q2SJ1MP2
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50423876
PNG
(DEXNIGULDIPINE)
Show SMILES COC(=O)C1[C@H](C(C(=O)OCCCN2CCC(CC2)(c2ccccc2)c2ccccc2)=C(C)N=C1C)c1cccc(c1)[N+]([O-])=O |r,c:36,t:33|
Show InChI InChI=1S/C36H39N3O6/c1-25-31(34(40)44-3)33(27-12-10-17-30(24-27)39(42)43)32(26(2)37-25)35(41)45-23-11-20-38-21-18-36(19-22-38,28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-10,12-17,24,31,33H,11,18-23H2,1-3H3/t31?,33-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars
Article
PubMed
 2.30E+3n/an/an/an/an/an/an/an/a



University of Tennessee Medical Center

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Calcein-AM efflux in CEM/VLB100 cells

Biochem Biophys Res Commun 257: 410-3 (1999)


Article DOI: 10.1006/bbrc.1999.0475
BindingDB Entry DOI: 10.7270/Q2SJ1MP2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%