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Compile Data Set for Download or QSAR

Found 42 hits with Last Name = 'schnakenburg' and Initial = 'g'   
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
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50382409
PNG
(AMAUROMINE)
Show SMILES CC(C)(C=C)[C@@]12C[C@@H]3N([C@@H]1Nc1ccccc21)C(=O)[C@@H]1C[C@@]2([C@@H](Nc4ccccc24)N1C3=O)C(C)(C)C=C |r|
Show InChI InChI=1S/C32H36N4O2/c1-7-29(3,4)31-17-23-25(37)36-24(26(38)35(23)27(31)33-21-15-11-9-13-19(21)31)18-32(30(5,6)8-2)20-14-10-12-16-22(20)34-28(32)36/h7-16,23-24,27-28,33-34H,1-2,17-18H2,3-6H3/t23-,24-,27-,28-,31+,32+/m0/s1
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178n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human recombinant CB1 receptor expressed in CHO cells after 2 hrs by liquid scintillation counting


ACS Med Chem Lett 2: 866-869 (2011)


Article DOI: 10.1021/ml200183z
BindingDB Entry DOI: 10.7270/Q2PC33CX
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590426
PNG
(CHEMBL5196107)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(cc2)C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1F |r|
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n/an/a 0.310n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590429
PNG
(CHEMBL5208447)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(cc2)C(=O)NCCOCCOCCOCCOc2cc(ccc2CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)-c2scnc2C)c1F |r|
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n/an/a 3.40n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590430
PNG
(CHEMBL5170982)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(CNC(=O)CCCCOCCOCCOCCOc3cc(ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)-c3scnc3C)cc2)c1F |r|
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n/an/a 3.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50085415
PNG
(3-(3,5-Dibromo-4-hydroxy-benzylidene)-5-iodo-1,3-d...)
Show SMILES Oc1c(Br)cc(\C=C2/C(=O)Nc3ccc(I)cc23)cc1Br
Show InChI InChI=1S/C15H8Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,20H,(H,19,21)/b10-3-
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n/an/a 5.80n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590425
PNG
(CHEMBL5175716)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(cc2)C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1F |r|
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n/an/a 8.5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590428
PNG
(CHEMBL5205269)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(CNC(=O)CCCCOCCCCOCCCCOc3cc(ccc3CNC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)-c3scnc3C)cc2)c1F |r|
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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase B-raf


(Homo sapiens (Human))
BDBM50590427
PNG
(CHEMBL5180595)
Show SMILES CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(cc23)-c2ccc(cc2)C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(cc2)-c2scnc2C)C(C)(C)C)c1F |r|
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n/an/a 48n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1039/d2md00064d
BindingDB Entry DOI: 10.7270/Q2X92G87
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a 3.01E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a 9.28E+3n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Neutrophil elastase


(Homo sapiens (Human))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human leukocyte elastase using MeOSuc-Ala-Ala-Pro-Val-para-nitroanilide chromogenic substrate after 10 mins spectrophotometrically


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of electric eel AChE


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of human thrombin


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355305
PNG
(CHEMBL1835010)
Show SMILES C[C@@H]1Oc2c(c(O)c3NC(=O)c4c(O)cc(C)c2c34)C1(C)C |r|
Show InChI InChI=1S/C17H17NO4/c1-6-5-8(19)10-11-9(6)15-12(17(3,4)7(2)22-15)14(20)13(11)18-16(10)21/h5,7,19-20H,1-4H3,(H,18,21)/t7-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355306
PNG
(CHEMBL1835011)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=O)c3cc(O)cc(C)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H16O4/c1-7-5-9(17)6-10-11(7)15-12(14(19)13(10)18)16(3,4)8(2)20-15/h5-6,8,17H,1-4H3/t8-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50355307
PNG
(CHEMBL1835012)
Show SMILES C[C@@H]1OC2=C(C(=O)C(=N)c3c(O)c(O)cc(C=O)c23)C1(C)C |r,t:3|
Show InChI InChI=1S/C16H15NO5/c1-6-16(2,3)11-14(21)12(17)10-9(15(11)22-6)7(5-18)4-8(19)13(10)20/h4-6,17,19-20H,1-3H3/t6-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain


J Nat Prod 74: 2282-5 (2011)


Article DOI: 10.1021/np2004227
BindingDB Entry DOI: 10.7270/Q2ZW1M94
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480843
PNG
(CHEMBL575455)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCCc3sc2n1
Show InChI InChI=1S/C13H15N3O2S2/c1-2-18-9(17)6-19-13-15-11(14)10-7-4-3-5-8(7)20-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
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n/an/an/an/a 4.15E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480837
PNG
(CHEMBL573373)
Show SMILES CSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C9H11N3S2/c1-4-5(2)14-8-6(4)7(10)11-9(12-8)13-3/h1-3H3,(H2,10,11,12)
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n/an/an/an/a 1.31E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480845
PNG
(CHEMBL573940)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCN(Cc4ccccc4)Cc3sc2n1
Show InChI InChI=1S/C20H22N4O2S2/c1-2-26-16(25)12-27-20-22-18(21)17-14-8-9-24(10-13-6-4-3-5-7-13)11-15(14)28-19(17)23-20/h3-7H,2,8-12H2,1H3,(H2,21,22,23)
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n/an/an/an/a 640n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480846
PNG
(CHEMBL584572)
Show SMILES CCOC(=O)CSc1nc(N)c2ccccc2n1
Show InChI InChI=1S/C12H13N3O2S/c1-2-17-10(16)7-18-12-14-9-6-4-3-5-8(9)11(13)15-12/h3-6H,2,7H2,1H3,(H2,13,14,15)
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n/an/an/an/a 3.98E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480847
PNG
(CHEMBL582864)
Show SMILES COc1cc2nc(SCCc3ccccc3)nc(N)c2cc1OC
Show InChI InChI=1S/C18H19N3O2S/c1-22-15-10-13-14(11-16(15)23-2)20-18(21-17(13)19)24-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H2,19,20,21)
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n/an/an/an/a 1.52E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480848
PNG
(CHEMBL573943)
Show SMILES CCOC(=O)CSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C12H15N3O2S2/c1-4-17-8(16)5-18-12-14-10(13)9-6(2)7(3)19-11(9)15-12/h4-5H2,1-3H3,(H2,13,14,15)
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n/an/an/an/a 900n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480849
PNG
(CHEMBL582915)
Show SMILES Cc1sc2nc(SC(C(O)=O)c3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H15N3O2S2/c1-8-9(2)22-14-11(8)13(17)18-16(19-14)23-12(15(20)21)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,20,21)(H2,17,18,19)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480850
PNG
(CHEMBL575668)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3CCCc3c12
Show InChI InChI=1S/C17H17N3S2/c18-15-14-12-7-4-8-13(12)22-16(14)20-17(19-15)21-10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H2,18,19,20)
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n/an/an/an/a 970n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480851
PNG
(CHEMBL572575)
Show SMILES Nc1nc(SCCO)nc2sc3CCCCc3c12
Show InChI InChI=1S/C12H15N3OS2/c13-10-9-7-3-1-2-4-8(7)18-11(9)15-12(14-10)17-6-5-16/h16H,1-6H2,(H2,13,14,15)
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n/an/an/an/a 1.92E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480852
PNG
(CHEMBL573419)
Show SMILES CCSc1nc(N)c2c(C)c(C)sc2n1
Show InChI InChI=1S/C10H13N3S2/c1-4-14-10-12-8(11)7-5(2)6(3)15-9(7)13-10/h4H2,1-3H3,(H2,11,12,13)
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n/an/an/an/a 4.59E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480853
PNG
(CHEMBL573009)
Show SMILES Nc1nc(SCC(=O)c2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H17N3OS2/c19-16-15-12-8-4-5-9-14(12)24-17(15)21-18(20-16)23-10-13(22)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H2,19,20,21)
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n/an/an/an/a 640n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480854
PNG
(CHEMBL583181)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3COCCc3c12
Show InChI InChI=1S/C17H17N3OS2/c18-15-14-12-6-8-21-10-13(12)23-16(14)20-17(19-15)22-9-7-11-4-2-1-3-5-11/h1-5H,6-10H2,(H2,18,19,20)
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n/an/an/an/a 560n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480855
PNG
(CHEMBL573233)
Show SMILES Nc1nc(SCCc2ccccc2)nc2ccccc12
Show InChI InChI=1S/C16H15N3S/c17-15-13-8-4-5-9-14(13)18-16(19-15)20-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,18,19)
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n/an/an/an/a 1.10E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480856
PNG
(CHEMBL575044)
Show SMILES CCSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C12H15N3S2/c1-2-16-12-14-10(13)9-7-5-3-4-6-8(7)17-11(9)15-12/h2-6H2,1H3,(H2,13,14,15)
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n/an/an/an/a 460n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480857
PNG
(CHEMBL582890)
Show SMILES CCOC(=O)CSc1nc(N)c2cc(OC)c(OC)cc2n1
Show InChI InChI=1S/C14H17N3O4S/c1-4-21-12(18)7-22-14-16-9-6-11(20-3)10(19-2)5-8(9)13(15)17-14/h5-6H,4,7H2,1-3H3,(H2,15,16,17)
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n/an/an/an/a 1.21E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480842
PNG
(CHEMBL575236)
Show SMILES Nc1nc(SC(C(O)=O)c2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H17N3O2S2/c19-15-13-11-8-4-5-9-12(11)24-16(13)21-18(20-15)25-14(17(22)23)10-6-2-1-3-7-10/h1-3,6-7,14H,4-5,8-9H2,(H,22,23)(H2,19,20,21)
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n/an/an/an/a>1.00E+5n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480841
PNG
(CHEBI:1263 | CHEMBL584140)
Show SMILES Nc1nc(SCCc2ccccc2)nc2sc3CCCCc3c12
Show InChI InChI=1S/C18H19N3S2/c19-16-15-13-8-4-5-9-14(13)23-17(15)21-18(20-16)22-11-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,19,20,21)
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KEGG
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n/an/an/an/a 1.02E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480840
PNG
(CHEMBL572576)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C14H17N3O2S2/c1-2-19-10(18)7-20-14-16-12(15)11-8-5-3-4-6-9(8)21-13(11)17-14/h2-7H2,1H3,(H2,15,16,17)
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n/an/an/an/a 2.24E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50354361
PNG
(CHEMBL575039 | GNF-PF-2787)
Show SMILES CSc1nc(N)c2c3CCCCc3sc2n1
Show InChI InChI=1S/C11H13N3S2/c1-15-11-13-9(12)8-6-4-2-3-5-7(6)16-10(8)14-11/h2-5H2,1H3,(H2,12,13,14)
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n/an/an/an/a 2.65E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480839
PNG
(CHEMBL572801)
Show SMILES Cc1sc2nc(SCC(=O)c3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H15N3OS2/c1-9-10(2)22-15-13(9)14(17)18-16(19-15)21-8-12(20)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,17,18,19)
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n/an/an/an/a 1.31E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480838
PNG
(CHEMBL574166)
Show SMILES Cc1sc2nc(SCCc3ccccc3)nc(N)c2c1C
Show InChI InChI=1S/C16H17N3S2/c1-10-11(2)21-15-13(10)14(17)18-16(19-15)20-9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,17,18,19)
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n/an/an/an/a 2.25E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50480844
PNG
(CHEMBL573023)
Show SMILES CCOC(=O)CSc1nc(N)c2c3CCOCc3sc2n1
Show InChI InChI=1S/C13H15N3O3S2/c1-2-19-9(17)6-20-13-15-11(14)10-7-3-4-18-5-8(7)21-12(10)16-13/h2-6H2,1H3,(H2,14,15,16)
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n/an/an/an/a 1.55E+3n/an/an/an/a



University of Bonn

Curated by ChEMBL


Assay Description
Modulation of P-gp overexpressed in human A2780 cells assessed as daunorubicin accumulation preincubated 15 mins prior to daunorubicin addition measu...


Bioorg Med Chem Lett 19: 6102-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.09.023
BindingDB Entry DOI: 10.7270/Q2GM8B44
More data for this
Ligand-Target Pair