BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 149 hits with Last Name = 'agrawal' and Initial = 'n'   
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
Cholinesterase


(Equus caballus (Horse))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
DrugBank
PDB
Article
PubMed
n/an/a 10n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Acetylcholinesterase


(Homo sapiens (Human))		BDBM8961
PNG
(1,2,3,4-tetrahydro-9-acridinamine | 1,2,3,4-tetrah...)
Show SMILES Nc1c2CCCCc2nc2ccccc12
Show InChI InChI=1S/C13H14N2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1,3,5,7H,2,4,6,8H2,(H2,14,15)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
n/an/a 50n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526787
PNG
(CHEMBL4437966)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OC(=O)CCCSSCCCC(=O)OC[C@H]1C[C@H](C=C1)n1cnc2c(NC3CC3)nc(N)nc12 |r,c:61|
Show InChI InChI=1S/C49H65N9O10S3/c1-31(2)26-57(71(62,63)37-18-13-34(50)14-19-37)27-40(39(25-32-8-4-3-5-9-32)54-49(61)68-41-29-66-47-38(41)20-21-64-47)67-43(60)11-7-23-70-69-22-6-10-42(59)65-28-33-12-17-36(24-33)58-30-52-44-45(53-35-15-16-35)55-48(51)56-46(44)58/h3-5,8-9,12-14,17-19,30-31,33,35-36,38-41,47H,6-7,10-11,15-16,20-29,50H2,1-2H3,(H,54,61)(H3,51,53,55,56)/t33-,36+,38+,39+,40-,41+,47-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 80n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526787
PNG
(CHEMBL4437966)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OC(=O)CCCSSCCCC(=O)OC[C@H]1C[C@H](C=C1)n1cnc2c(NC3CC3)nc(N)nc12 |r,c:61|
Show InChI InChI=1S/C49H65N9O10S3/c1-31(2)26-57(71(62,63)37-18-13-34(50)14-19-37)27-40(39(25-32-8-4-3-5-9-32)54-49(61)68-41-29-66-47-38(41)20-21-64-47)67-43(60)11-7-23-70-69-22-6-10-42(59)65-28-33-12-17-36(24-33)58-30-52-44-45(53-35-15-16-35)55-48(51)56-46(44)58/h3-5,8-9,12-14,17-19,30-31,33,35-36,38-41,47H,6-7,10-11,15-16,20-29,50H2,1-2H3,(H,54,61)(H3,51,53,55,56)/t33-,36+,38+,39+,40-,41+,47-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human CMEC/D3 cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535937
PNG
(CHEMBL4532806)
Show SMILES Cc1ccc(cc1)-c1nc(NCC2CCN(Cc3cc(F)cc(F)c3)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C30H31F2N3S/c1-20-3-7-24(8-4-20)28-29(25-9-5-21(2)6-10-25)36-30(34-28)33-18-22-11-13-35(14-12-22)19-23-15-26(31)17-27(32)16-23/h3-10,15-17,22H,11-14,18-19H2,1-2H3,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 300n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535922
PNG
(CHEMBL4559797)
Show SMILES COc1ccc(cc1)-c1nc(NCC2CCN(Cc3c(F)cccc3Cl)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H31ClFN3O2S/c1-36-23-10-6-21(7-11-23)28-29(22-8-12-24(37-2)13-9-22)38-30(34-28)33-18-20-14-16-35(17-15-20)19-25-26(31)4-3-5-27(25)32/h3-13,20H,14-19H2,1-2H3,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 360n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535923
PNG
(CHEMBL4549453)
Show SMILES Cc1ccc(cc1)-c1nc(NCC2CCN(Cc3ccc(F)cc3)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C30H32FN3S/c1-21-3-9-25(10-4-21)28-29(26-11-5-22(2)6-12-26)35-30(33-28)32-19-23-15-17-34(18-16-23)20-24-7-13-27(31)14-8-24/h3-14,23H,15-20H2,1-2H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 370n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535950
PNG
(CHEMBL4516508)
Show SMILES Fc1ccc(CN2CCC(CC2)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)c(Cl)c1
Show InChI InChI=1S/C27H23Cl3FN3S/c28-20-6-1-17(2-7-20)25-26(18-3-8-21(29)9-4-18)35-27(33-25)32-23-11-13-34(14-12-23)16-19-5-10-22(31)15-24(19)30/h1-10,15,23H,11-14,16H2,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 370n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535938
PNG
(CHEMBL4532372)
Show SMILES Cc1ccc(cc1)-c1nc(NCC2CCN(Cc3ccccc3C(F)(F)F)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C31H32F3N3S/c1-21-7-11-24(12-8-21)28-29(25-13-9-22(2)10-14-25)38-30(36-28)35-19-23-15-17-37(18-16-23)20-26-5-3-4-6-27(26)31(32,33)34/h3-14,23H,15-20H2,1-2H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535952
PNG
(CHEMBL4570156)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3c(F)cccc3Cl)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H29ClFN3O3S/c1-37-22-10-6-19(7-11-22)27-28(20-8-12-23(38-2)13-9-20)39-30(33-27)34-29(36)21-14-16-35(17-15-21)18-24-25(31)4-3-5-26(24)32/h3-13,21H,14-18H2,1-2H3,(H,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 410n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526786
PNG
(CHEMBL4591618)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(OC(=O)CCCSSCCCC(=O)OC[C@H]3C[C@H](C=C3)n3cnc4c(NC5CC5)nc(N)nc34)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r,c:50|
Show InChI InChI=1S/C54H73N9O7S3/c1-34-41(51(67)58-42(32-71-40-15-6-5-7-16-40)44(64)30-62-29-37-14-9-8-13-36(37)28-43(62)52(68)61-54(2,3)4)17-10-18-45(34)70-47(66)20-12-26-73-72-25-11-19-46(65)69-31-35-21-24-39(27-35)63-33-56-48-49(57-38-22-23-38)59-53(55)60-50(48)63/h5-7,10,15-18,21,24,33,35-39,42-44,64H,8-9,11-14,19-20,22-23,25-32H2,1-4H3,(H,58,67)(H,61,68)(H3,55,57,59,60)/t35-,36+,37-,39+,42+,43+,44-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 410n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human CMEC/D3 cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535939
PNG
(CHEMBL4560673)
Show SMILES Cc1ccc(cc1)-c1nc(NCC2CCN(Cc3ccccc3C)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C31H35N3S/c1-22-8-12-26(13-9-22)29-30(27-14-10-23(2)11-15-27)35-31(33-29)32-20-25-16-18-34(19-17-25)21-28-7-5-4-6-24(28)3/h4-15,25H,16-21H2,1-3H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526787
PNG
(CHEMBL4437966)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OC(=O)CCCSSCCCC(=O)OC[C@H]1C[C@H](C=C1)n1cnc2c(NC3CC3)nc(N)nc12 |r,c:61|
Show InChI InChI=1S/C49H65N9O10S3/c1-31(2)26-57(71(62,63)37-18-13-34(50)14-19-37)27-40(39(25-32-8-4-3-5-9-32)54-49(61)68-41-29-66-47-38(41)20-21-64-47)67-43(60)11-7-23-70-69-22-6-10-42(59)65-28-33-12-17-36(24-33)58-30-52-44-45(53-35-15-16-35)55-48(51)56-46(44)58/h3-5,8-9,12-14,17-19,30-31,33,35-36,38-41,47H,6-7,10-11,15-16,20-29,50H2,1-2H3,(H,54,61)(H3,51,53,55,56)/t33-,36+,38+,39+,40-,41+,47-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526787
PNG
(CHEMBL4437966)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1)OC(=O)CCCSSCCCC(=O)OC[C@H]1C[C@H](C=C1)n1cnc2c(NC3CC3)nc(N)nc12 |r,c:61|
Show InChI InChI=1S/C49H65N9O10S3/c1-31(2)26-57(71(62,63)37-18-13-34(50)14-19-37)27-40(39(25-32-8-4-3-5-9-32)54-49(61)68-41-29-66-47-38(41)20-21-64-47)67-43(60)11-7-23-70-69-22-6-10-42(59)65-28-33-12-17-36(24-33)58-30-52-44-45(53-35-15-16-35)55-48(51)56-46(44)58/h3-5,8-9,12-14,17-19,30-31,33,35-36,38-41,47H,6-7,10-11,15-16,20-29,50H2,1-2H3,(H,54,61)(H3,51,53,55,56)/t33-,36+,38+,39+,40-,41+,47-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 510n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535936
PNG
(CHEMBL4554666)
Show SMILES Fc1ccc(CN2CCC(CNc3nc(c(s3)-c3ccc(Cl)cc3)-c3ccc(Cl)cc3)CC2)c(Cl)c1
Show InChI InChI=1S/C28H25Cl3FN3S/c29-22-6-1-19(2-7-22)26-27(20-3-8-23(30)9-4-20)36-28(34-26)33-16-18-11-13-35(14-12-18)17-21-5-10-24(32)15-25(21)31/h1-10,15,18H,11-14,16-17H2,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 520n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535959
PNG
(CHEMBL4571742)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3cccc(F)c3)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H30FN3O3S/c1-36-25-10-6-21(7-11-25)27-28(22-8-12-26(37-2)13-9-22)38-30(32-27)33-29(35)23-14-16-34(17-15-23)19-20-4-3-5-24(31)18-20/h3-13,18,23H,14-17,19H2,1-2H3,(H,32,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 570n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535958
PNG
(CHEMBL4566786)
Show SMILES COc1ccc(cc1)-c1nc(NCC2CCN(Cc3ccccc3C)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C31H35N3O2S/c1-22-6-4-5-7-26(22)21-34-18-16-23(17-19-34)20-32-31-33-29(24-8-12-27(35-2)13-9-24)30(37-31)25-10-14-28(36-3)15-11-25/h4-15,23H,16-21H2,1-3H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526786
PNG
(CHEMBL4591618)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(OC(=O)CCCSSCCCC(=O)OC[C@H]3C[C@H](C=C3)n3cnc4c(NC5CC5)nc(N)nc34)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r,c:50|
Show InChI InChI=1S/C54H73N9O7S3/c1-34-41(51(67)58-42(32-71-40-15-6-5-7-16-40)44(64)30-62-29-37-14-9-8-13-36(37)28-43(62)52(68)61-54(2,3)4)17-10-18-45(34)70-47(66)20-12-26-73-72-25-11-19-46(65)69-31-35-21-24-39(27-35)63-33-56-48-49(57-38-22-23-38)59-53(55)60-50(48)63/h5-7,10,15-18,21,24,33,35-39,42-44,64H,8-9,11-14,19-20,22-23,25-32H2,1-4H3,(H,58,67)(H,61,68)(H3,55,57,59,60)/t35-,36+,37-,39+,42+,43+,44-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 590n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human CMEC/D3 cells using calcein-AM as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535951
PNG
(CHEMBL4529936)
Show SMILES Fc1cc(F)cc(CN2CCC(CNc3nc(c(s3)-c3ccc(Cl)cc3)-c3ccc(Cl)cc3)CC2)c1
Show InChI InChI=1S/C28H25Cl2F2N3S/c29-22-5-1-20(2-6-22)26-27(21-3-7-23(30)8-4-21)36-28(34-26)33-16-18-9-11-35(12-10-18)17-19-13-24(31)15-25(32)14-19/h1-8,13-15,18H,9-12,16-17H2,(H,33,34)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 630n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535954
PNG
(CHEMBL4532149)
Show SMILES Fc1cc(F)cc(CN2CCC(CC2)C(=O)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C28H23Cl2F2N3OS/c29-21-5-1-18(2-6-21)25-26(19-3-7-22(30)8-4-19)37-28(33-25)34-27(36)20-9-11-35(12-10-20)16-17-13-23(31)15-24(32)14-17/h1-8,13-15,20H,9-12,16H2,(H,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535944
PNG
(CHEMBL4591964)
Show SMILES Fc1cccc(CN2CCC(CC2)C(=O)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C28H24Cl2FN3OS/c29-22-8-4-19(5-9-22)25-26(20-6-10-23(30)11-7-20)36-28(32-25)33-27(35)21-12-14-34(15-13-21)17-18-2-1-3-24(31)16-18/h1-11,16,21H,12-15,17H2,(H,32,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526786
PNG
(CHEMBL4591618)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(OC(=O)CCCSSCCCC(=O)OC[C@H]3C[C@H](C=C3)n3cnc4c(NC5CC5)nc(N)nc34)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r,c:50|
Show InChI InChI=1S/C54H73N9O7S3/c1-34-41(51(67)58-42(32-71-40-15-6-5-7-16-40)44(64)30-62-29-37-14-9-8-13-36(37)28-43(62)52(68)61-54(2,3)4)17-10-18-45(34)70-47(66)20-12-26-73-72-25-11-19-46(65)69-31-35-21-24-39(27-35)63-33-56-48-49(57-38-22-23-38)59-53(55)60-50(48)63/h5-7,10,15-18,21,24,33,35-39,42-44,64H,8-9,11-14,19-20,22-23,25-32H2,1-4H3,(H,58,67)(H,61,68)(H3,55,57,59,60)/t35-,36+,37-,39+,42+,43+,44-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human 12D7-MDR cells using NBD-Aba as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535924
PNG
(CHEMBL4527101)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccccc3C(F)(F)F)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C31H30F3N3O3S/c1-39-24-11-7-20(8-12-24)27-28(21-9-13-25(40-2)14-10-21)41-30(35-27)36-29(38)22-15-17-37(18-16-22)19-23-5-3-4-6-26(23)31(32,33)34/h3-14,22H,15-19H2,1-2H3,(H,35,36,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 680n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535964
PNG
(CHEMBL4527770)
Show SMILES COc1ccc(cc1)-c1nc(NCC2CCN(Cc3ccccc3C(F)(F)F)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C31H32F3N3O2S/c1-38-25-11-7-22(8-12-25)28-29(23-9-13-26(39-2)14-10-23)40-30(36-28)35-19-21-15-17-37(18-16-21)20-24-5-3-4-6-27(24)31(32,33)34/h3-14,21H,15-20H2,1-2H3,(H,35,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 690n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535944
PNG
(CHEMBL4591964)
Show SMILES Fc1cccc(CN2CCC(CC2)C(=O)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)c1
Show InChI InChI=1S/C28H24Cl2FN3OS/c29-22-8-4-19(5-9-22)25-26(20-6-10-23(30)11-7-20)36-28(32-25)33-27(35)21-12-14-34(15-13-21)17-18-2-1-3-24(31)16-18/h1-11,16,21H,12-15,17H2,(H,32,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 720n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535936
PNG
(CHEMBL4554666)
Show SMILES Fc1ccc(CN2CCC(CNc3nc(c(s3)-c3ccc(Cl)cc3)-c3ccc(Cl)cc3)CC2)c(Cl)c1
Show InChI InChI=1S/C28H25Cl3FN3S/c29-22-6-1-19(2-7-22)26-27(20-3-8-23(30)9-4-20)36-28(34-26)33-16-18-11-13-35(14-12-18)17-21-5-10-24(32)15-25(21)31/h1-10,15,18H,11-14,16-17H2,(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 740n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535963
PNG
(CHEMBL4544950)
Show SMILES COc1ccc(cc1)-c1nc(NC2CCN(Cc3ccc(cc3)C(F)(F)F)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H30F3N3O2S/c1-37-25-11-5-21(6-12-25)27-28(22-7-13-26(38-2)14-8-22)39-29(35-27)34-24-15-17-36(18-16-24)19-20-3-9-23(10-4-20)30(31,32)33/h3-14,24H,15-19H2,1-2H3,(H,34,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 750n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
ATP-dependent translocase ABCB1


(Homo sapiens (Human))		BDBM50526786
PNG
(CHEMBL4591618)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](CSc1ccccc1)NC(=O)c1cccc(OC(=O)CCCSSCCCC(=O)OC[C@H]3C[C@H](C=C3)n3cnc4c(NC5CC5)nc(N)nc34)c1C)[C@@H](C2)C(=O)NC(C)(C)C |r,c:50|
Show InChI InChI=1S/C54H73N9O7S3/c1-34-41(51(67)58-42(32-71-40-15-6-5-7-16-40)44(64)30-62-29-37-14-9-8-13-36(37)28-43(62)52(68)61-54(2,3)4)17-10-18-45(34)70-47(66)20-12-26-73-72-25-11-19-46(65)69-31-35-21-24-39(27-35)63-33-56-48-49(57-38-22-23-38)59-53(55)60-50(48)63/h5-7,10,15-18,21,24,33,35-39,42-44,64H,8-9,11-14,19-20,22-23,25-32H2,1-4H3,(H,58,67)(H,61,68)(H3,55,57,59,60)/t35-,36+,37-,39+,42+,43+,44-/m1/s1
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
KEGG
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 770n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate after 30 mins by flow cytometric analysis

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535921
PNG
(CHEMBL4562938)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(c(s2)-c2ccc(OC)cc2)-c2ccc(OC)cc2)cc1
Show InChI InChI=1S/C30H33N3O3S/c1-34-25-10-4-21(5-11-25)20-33-18-16-24(17-19-33)31-30-32-28(22-6-12-26(35-2)13-7-22)29(37-30)23-8-14-27(36-3)15-9-23/h4-15,24H,16-20H2,1-3H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 770n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535951
PNG
(CHEMBL4529936)
Show SMILES Fc1cc(F)cc(CN2CCC(CNc3nc(c(s3)-c3ccc(Cl)cc3)-c3ccc(Cl)cc3)CC2)c1
Show InChI InChI=1S/C28H25Cl2F2N3S/c29-22-5-1-20(2-6-22)26-27(21-3-7-23(30)8-4-21)36-28(34-26)33-16-18-9-11-35(12-10-18)17-19-13-24(31)15-25(32)14-19/h1-8,13-15,18H,9-12,16-17H2,(H,33,34)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 820n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535933
PNG
(CHEMBL4555730)
Show SMILES COc1ccc(cc1)-c1nc(NC2CCN(Cc3ccc(C)cc3)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H33N3O2S/c1-21-4-6-22(7-5-21)20-33-18-16-25(17-19-33)31-30-32-28(23-8-12-26(34-2)13-9-23)29(36-30)24-10-14-27(35-3)15-11-24/h4-15,25H,16-20H2,1-3H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 830n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535956
PNG
(CHEMBL4530559)
Show SMILES Cc1ccccc1CN1CCC(CNc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C29H29Cl2N3S/c1-20-4-2-3-5-24(20)19-34-16-14-21(15-17-34)18-32-29-33-27(22-6-10-25(30)11-7-22)28(35-29)23-8-12-26(31)13-9-23/h2-13,21H,14-19H2,1H3,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 870n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535932
PNG
(CHEMBL4593917)
Show SMILES Clc1ccc(cc1)-c1nc(NC2CCN(Cc3ccc(cc3)C#N)CC2)sc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H24Cl2N4S/c29-23-9-5-21(6-10-23)26-27(22-7-11-24(30)12-8-22)35-28(33-26)32-25-13-15-34(16-14-25)18-20-3-1-19(17-31)2-4-20/h1-12,25H,13-16,18H2,(H,32,33)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.02E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535946
PNG
(CHEMBL4566613)
Show SMILES Cc1ccccc1CN1CCC(CC1)C(=O)Nc1nc(c(s1)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H27Cl2N3OS/c1-19-4-2-3-5-23(19)18-34-16-14-22(15-17-34)28(35)33-29-32-26(20-6-10-24(30)11-7-20)27(36-29)21-8-12-25(31)13-9-21/h2-13,22H,14-18H2,1H3,(H,32,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.04E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535961
PNG
(CHEMBL4540644)
Show SMILES Cc1ccc(CN2CCC(CC2)Nc2nc(c(s2)-c2ccc(C)cc2)-c2ccc(C)cc2)cc1
Show InChI InChI=1S/C30H33N3S/c1-21-4-10-24(11-5-21)20-33-18-16-27(17-19-33)31-30-32-28(25-12-6-22(2)7-13-25)29(34-30)26-14-8-23(3)9-15-26/h4-15,27H,16-20H2,1-3H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.09E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535946
PNG
(CHEMBL4566613)
Show SMILES Cc1ccccc1CN1CCC(CC1)C(=O)Nc1nc(c(s1)-c1ccc(Cl)cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H27Cl2N3OS/c1-19-4-2-3-5-23(19)18-34-16-14-22(15-17-34)28(35)33-29-32-26(20-6-10-24(30)11-7-20)27(36-29)21-8-12-25(31)13-9-21/h2-13,22H,14-18H2,1H3,(H,32,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.10E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535931
PNG
(CHEMBL4551316)
Show SMILES COc1ccc(CN2CCC(CC2)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C28H27Cl2N3OS/c1-34-25-12-2-19(3-13-25)18-33-16-14-24(15-17-33)31-28-32-26(20-4-8-22(29)9-5-20)27(35-28)21-6-10-23(30)11-7-21/h2-13,24H,14-18H2,1H3,(H,31,32)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.12E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535941
PNG
(CHEMBL4520251)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccc(F)cc3)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C30H30FN3O3S/c1-36-25-11-5-21(6-12-25)27-28(22-7-13-26(37-2)14-8-22)38-30(32-27)33-29(35)23-15-17-34(18-16-23)19-20-3-9-24(31)10-4-20/h3-14,23H,15-19H2,1-2H3,(H,32,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.16E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
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
PDB

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
Purchase

DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of P-gp in human 12D7-MDR cells using calcein-AM as substrate

J Med Chem 63: 2131-2138 (2020)


Article DOI: 10.1021/acs.jmedchem.9b00779
BindingDB Entry DOI: 10.7270/Q28P640X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535926
PNG
(CHEMBL4549599)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccc(F)cc3C(F)(F)F)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C31H29F4N3O3S/c1-40-24-9-4-19(5-10-24)27-28(20-6-11-25(41-2)12-7-20)42-30(36-27)37-29(39)21-13-15-38(16-14-21)18-22-3-8-23(32)17-26(22)31(33,34)35/h3-12,17,21H,13-16,18H2,1-2H3,(H,36,37,39)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.23E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535935
PNG
(CHEMBL4533530)
Show SMILES Fc1ccc(CN2CCC(CNc3nc(c(s3)-c3ccc(Cl)cc3)-c3ccc(Cl)cc3)CC2)c(c1)C(F)(F)F
Show InChI InChI=1S/C29H25Cl2F4N3S/c30-22-6-1-19(2-7-22)26-27(20-3-8-23(31)9-4-20)39-28(37-26)36-16-18-11-13-38(14-12-18)17-21-5-10-24(32)15-25(21)29(33,34)35/h1-10,15,18H,11-14,16-17H2,(H,36,37)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.24E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
PC cid
PC sid
PDB
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.26E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535955
PNG
(CHEMBL4535748)
Show SMILES Cc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccc(cc3)C#N)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C31H30N4OS/c1-21-3-11-25(12-4-21)28-29(26-13-5-22(2)6-14-26)37-31(33-28)34-30(36)27-15-17-35(18-16-27)20-24-9-7-23(19-32)8-10-24/h3-14,27H,15-18,20H2,1-2H3,(H,33,34,36)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535934
PNG
(CHEMBL4519072)
Show SMILES Cc1ccc(cc1)-c1nc(NC2CCN(Cc3ccccc3)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C29H31N3S/c1-21-8-12-24(13-9-21)27-28(25-14-10-22(2)11-15-25)33-29(31-27)30-26-16-18-32(19-17-26)20-23-6-4-3-5-7-23/h3-15,26H,16-20H2,1-2H3,(H,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.28E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535953
PNG
(CHEMBL4593583)
Show SMILES COc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccccc3C)CC2)sc1-c1ccc(OC)cc1
Show InChI InChI=1S/C31H33N3O3S/c1-21-6-4-5-7-25(21)20-34-18-16-24(17-19-34)30(35)33-31-32-28(22-8-12-26(36-2)13-9-22)29(38-31)23-10-14-27(37-3)15-11-23/h4-15,24H,16-20H2,1-3H3,(H,32,33,35)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.34E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535943
PNG
(CHEMBL4548499)
Show SMILES FC(F)(F)Oc1ccc(CN2CCC(CC2)C(=O)Nc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C29H24Cl2F3N3O2S/c30-22-7-3-19(4-8-22)25-26(20-5-9-23(31)10-6-20)40-28(35-25)36-27(38)21-13-15-37(16-14-21)17-18-1-11-24(12-2-18)39-29(32,33)34/h1-12,21H,13-17H2,(H,35,36,38)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.38E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (Human))		BDBM50535925
PNG
(CHEMBL4575730)
Show SMILES Clc1ccc(cc1)-c1nc(NC2CCN(Cc3ccccc3)CC2)sc1-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H25Cl2N3S/c28-22-10-6-20(7-11-22)25-26(21-8-12-23(29)13-9-21)33-27(31-25)30-24-14-16-32(17-15-24)18-19-4-2-1-3-5-19/h1-13,24H,14-18H2,(H,30,31)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.38E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of human erythrocyte AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535956
PNG
(CHEMBL4530559)
Show SMILES Cc1ccccc1CN1CCC(CNc2nc(c(s2)-c2ccc(Cl)cc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C29H29Cl2N3S/c1-20-4-2-3-5-24(20)19-34-16-14-21(15-17-34)18-32-29-33-27(22-6-10-25(30)11-7-22)28(35-29)23-8-12-26(31)13-9-23/h2-13,21H,14-19H2,1H3,(H,32,33)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.43E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Cholinesterase


(Equus caballus (Horse))		BDBM50535929
PNG
(CHEMBL4570655)
Show SMILES Cc1ccc(cc1)-c1nc(NC(=O)C2CCN(Cc3ccccc3C)CC2)sc1-c1ccc(C)cc1
Show InChI InChI=1S/C31H33N3OS/c1-21-8-12-24(13-9-21)28-29(25-14-10-22(2)11-15-25)36-31(32-28)33-30(35)26-16-18-34(19-17-26)20-27-7-5-4-6-23(27)3/h4-15,26H,16-20H2,1-3H3,(H,32,33,35)
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



The Maharaja Sayajirao University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman ass...

J Med Chem 59: 5823-46 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00426
BindingDB Entry DOI: 10.7270/Q2SJ1Q44
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 149 total )  |  Next  |  Last  >>
Jump to: