BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 9 hits Enz. Inhib. hit(s) with all data for entry = 50042052   
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))		BDBM50206310
PNG
(5-Methoxy-9-oxo-9,10-dihydro-acridine-4-carboxylic...)
Show SMILES COc1cc2CCN(CCc3ccc(NC(=O)c4cccc5c4[nH]c4c(OC)cccc4c5=O)cc3)Cc2cc1OC
Show InChI InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
PubMed
 440n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
MMDB
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 2.18E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50017681
PNG
((1S,2R,4S,5R)-2-[(S)-Hydroxy-(6-methoxy-quinolin-4...)
Show SMILES COc1ccc2nccc([C@H](O)C3CC4CCN3CC4C=C)c2c1 |TLB:10:12:18.19:16.15,20:19:12.13:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13?,14?,19?,20-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 8.59E+3n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50017712
PNG
((-)-reserpine | (3beta,16beta,17alpha,18beta,20alp...)
Show SMILES CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r|
Show InChI InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
PubMed
 1.15E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50338982
PNG
((R)-5-((3,4-dimethoxyphenethyl)(methyl)amino)-2-(3...)
Show SMILES COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
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/t27-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
PubMed
 1.51E+4n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50368352
PNG
(Cerubidine | DAUNORUBICIN)
Show SMILES COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)=O |r|
Show InChI InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Similars
PubMed
 1.11E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50012278
PNG
((2ALPHA,2''BETA,3BETA,4ALPHA,5BETA)-VINCALEUKOBLAS...)
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 |r,c:48|
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-/m0/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
MCE
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PubMed
 1.40E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50139772
PNG
(22-oxovincaleukoblastine | leurocristine | vincris...)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:49|
Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
UniChem

Patents

Similars
PubMed
 2.13E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50127140
PNG
((-)-etoposide | (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-d...)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1[C@@H]2[C@H](COC2=O)[C@H](O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)c2cc3OCOc3cc12 |r|
Show InChI InChI=1S/C29H32O13/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PubMed
 7.68E+5n/an/an/an/an/an/an/an/a



The University of Kansas

Curated by ChEMBL


Assay Description
TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical) in MDR1-expressing MDCK cells

Pharm Res 19: 765-72 (2002)


BindingDB Entry DOI: 10.7270/Q2BZ67B1
More data for this
Ligand-Target Pair