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Compile Data Set for Download or QSAR

Found 337 hits with Last Name = 'chan' and Initial = 'cs'   
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
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111856
PNG
(CHEMBL21249 | {(R)-2-Amino-4-[benzo[1,3]dioxol-5-y...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@@H](C(=O)NO)C(=O)C(N)CNC(=O)OCC1c2ccccc2-c2ccccc12
Show InChI InChI=1S/C35H34N4O10S/c1-46-22-11-13-23(14-12-22)50(44,45)39(18-21-10-15-30-31(16-21)49-20-48-30)32(34(41)38-43)33(40)29(36)17-37-35(42)47-19-28-26-8-4-2-6-24(26)25-7-3-5-9-27(25)28/h2-16,28-29,32,43H,17-20,36H2,1H3,(H,37,42)(H,38,41)/t29?,32-/m1/s1
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n/an/a 0.0240n/an/an/an/an/an/a



Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111848
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](Cc1cccs1)C(=O)NO
Show InChI InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111848
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](Cc1cccs1)C(=O)NO
Show InChI InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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n/an/a 0.820n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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n/an/a 0.830n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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n/an/a 0.880n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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n/an/a 2.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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n/an/a 3.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50102948
PNG
(CHEMBL279023 | {(R)-4-[Benzo[1,3]dioxol-5-ylmethyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCCNC(=O)OCc1ccccc1Cl)C(=O)NO
Show InChI InChI=1S/C28H30ClN3O9S/c1-38-21-9-11-22(12-10-21)42(36,37)32(16-19-8-13-25-26(15-19)41-18-40-25)24(27(33)31-35)7-4-14-30-28(34)39-17-20-5-2-3-6-23(20)29/h2-3,5-6,8-13,15,24,35H,4,7,14,16-18H2,1H3,(H,30,34)(H,31,33)/t24-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
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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n/an/a 3.90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50102948
PNG
(CHEMBL279023 | {(R)-4-[Benzo[1,3]dioxol-5-ylmethyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCCNC(=O)OCc1ccccc1Cl)C(=O)NO
Show InChI InChI=1S/C28H30ClN3O9S/c1-38-21-9-11-22(12-10-21)42(36,37)32(16-19-8-13-25-26(15-19)41-18-40-25)24(27(33)31-35)7-4-14-30-28(34)39-17-20-5-2-3-6-23(20)29/h2-3,5-6,8-13,15,24,35H,4,7,14,16-18H2,1H3,(H,30,34)(H,31,33)/t24-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against procollagen C-Proteinase (PCP).


Bioorg Med Chem Lett 11: 2085-8 (2001)


BindingDB Entry DOI: 10.7270/Q24X589D
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
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n/an/a 4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
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n/an/a 4.5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111808
PNG
(CHEMBL282484 | {(R)-2-Amino-4-[benzo[1,3]dioxol-5-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@@H](C(=O)NO)C(=O)C(N)CNC(=O)OCc1ccccc1Cl
Show InChI InChI=1S/C28H29ClN4O10S/c1-40-19-7-9-20(10-8-19)44(38,39)33(14-17-6-11-23-24(12-17)43-16-42-23)25(27(35)32-37)26(34)22(30)13-31-28(36)41-15-18-4-2-3-5-21(18)29/h2-12,22,25,37H,13-16,30H2,1H3,(H,31,36)(H,32,35)/t22?,25-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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n/an/a 4.70n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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n/an/a 5.10n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
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n/an/a 5.20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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n/an/a 5.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured aft...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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n/an/a 5.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
PDB

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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measu...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111840
PNG
((R)-N-Hydroxy-2-[(4-methoxy-benzenesulfonyl)-(2-tr...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1C(F)(F)F)[C@H](C)C(=O)NO
Show InChI InChI=1S/C18H19F3N2O5S/c1-12(17(24)22-25)23(11-13-5-3-4-6-16(13)18(19,20)21)29(26,27)15-9-7-14(28-2)8-10-15/h3-10,12,25H,11H2,1-2H3,(H,22,24)/t12-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured aft...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
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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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 2.5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured aft...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
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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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
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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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
PDB

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TBA

Assay Description
Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50102988
PNG
(CHEMBL21486 | {(R)-4-[Benzo[1,3]dioxol-5-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C28H31N3O9S/c1-37-22-10-12-23(13-11-22)41(35,36)31(17-21-9-14-25-26(16-21)40-19-39-25)24(27(32)30-34)8-5-15-29-28(33)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-14,16,24,34H,5,8,15,17-19H2,1H3,(H,29,33)(H,30,32)/t24-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against procollagen C-Proteinase (PCP).


Bioorg Med Chem Lett 11: 2085-8 (2001)


BindingDB Entry DOI: 10.7270/Q24X589D
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50102988
PNG
(CHEMBL21486 | {(R)-4-[Benzo[1,3]dioxol-5-ylmethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CCCNC(=O)OCc1ccccc1)C(=O)NO
Show InChI InChI=1S/C28H31N3O9S/c1-37-22-10-12-23(13-11-22)41(35,36)31(17-21-9-14-25-26(16-21)40-19-39-25)24(27(32)30-34)8-5-15-29-28(33)38-18-20-6-3-2-4-7-20/h2-4,6-7,9-14,16,24,34H,5,8,15,17-19H2,1H3,(H,29,33)(H,30,32)/t24-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against Procollagen C-Proteinase (PCP)


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
PDB

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TBA

Assay Description
Inhibition of human full-length ABCB1 expressed in FLp-In-293 cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincris...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565052
PNG
(CHEMBL4792609)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3Cl)oc2c1)-c1cccs1
PDB

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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
Bone morphogenetic protein 1


(Homo sapiens (Human))
BDBM50111842
PNG
((R)-2-[Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benz...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(Cc1ccc2OCOc2c1)[C@H](CC#C)C(O)=O
Show InChI InChI=1S/C20H19NO7S/c1-3-4-17(20(22)23)21(12-14-5-10-18-19(11-14)28-13-27-18)29(24,25)16-8-6-15(26-2)7-9-16/h1,5-11,17H,4,12-13H2,2H3,(H,22,23)/t17-/m1/s1
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Roche Bioscience

Curated by ChEMBL


Assay Description
Inhibitory activity against procollagen C-proteinase (PCP).


Bioorg Med Chem Lett 12: 1233-5 (2002)


BindingDB Entry DOI: 10.7270/Q29C6WR3
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured aft...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565051
PNG
(CHEMBL4783930)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3ccccc3C)oc2c1)-c1cccs1
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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
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TBA

Assay Description
Inhibition of ABCB1 in FLp-In-293 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measured a...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
PDB

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TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 2.5 uM measure...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565053
PNG
(CHEMBL4790157)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(c(NC(=O)c3cccc(F)c3)oc2c1)-c1cccs1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 12n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human KB-VIN cells assessed as potentiation of vincristine-induced cytotoxicity by measuring vincristine IC50 at 5 uM measured...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))
BDBM50565054
PNG
(CHEMBL4783872)
Show SMILES COc1ccc(cc1)-c1cc(OC(C)=O)c2c(-c3cccs3)c(oc2c1)N(C(C)=O)C(C)=O
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 14n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of ABCB1 in human HeLa S3 cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured ...


Citation and Details

Article DOI: 10.1016/j.ejmech.2020.112422
BindingDB Entry DOI: 10.7270/Q22Z1974
More data for this
Ligand-Target Pair
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