BindingDB logo
myBDB logout

PubMed code 27606885

Compile data set for download or QSAR
Found 103 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196843
PNG
(CHEMBL3904640)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H21Cl4N3O3S/c21-10-6-13-12(14(22)7-10)8-15(27-5-1-2-11(25)9-27)20(13)30-16-3-4-17(31(26,28)29)19(24)18(16)23/h3-4,6-7,11,15,20H,1-2,5,8-9,25H2,(H2,26,28,29)/t11-,15+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196811
PNG
(CHEMBL3967635)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C21H23Cl3N2O3S/c1-30(27,28)14-3-4-20(18(24)11-14)29-21-16-9-13(22)10-17(23)15(16)12-19(21)26-7-2-5-25-6-8-26/h3-4,9-11,19,21,25H,2,5-8,12H2,1H3/t19-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196812
PNG
(CHEMBL3946835)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@@H](N)C2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-6-4-15(5-7-16)28-21-18-9-13(22)10-19(23)17(18)11-20(21)25-8-2-3-14(24)12-25/h4-7,9-10,14,20-21H,2-3,8,11-12,24H2,1H3/t14-,20+,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196805
PNG
(CHEMBL3978001)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@H](C2)NCCO)cc1 |r|
Show InChI InChI=1S/C23H28Cl2N2O4S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)27-9-2-3-16(14-27)26-8-10-28/h4-7,11-12,16,22-23,26,28H,2-3,8-10,13-14H2,1H3/t16-,22+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196829
PNG
(CHEMBL3914729)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-5-3-15(4-6-16)28-21-18-11-14(22)12-19(23)17(18)13-20(21)25-9-2-7-24-8-10-25/h3-6,11-12,20-21,24H,2,7-10,13H2,1H3/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger isoform 3


(Sus scrofa)		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 7.80n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of pig NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Rattus norvegicus)		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of rat NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196842
PNG
(CHEMBL3943277)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC3(CCNC3)C2)cc1 |r|
Show InChI InChI=1S/C23H26Cl2N2O3S/c1-31(28,29)17-4-2-16(3-5-17)30-22-19-10-15(24)11-20(25)18(19)12-21(22)27-9-7-23(14-27)6-8-26-13-23/h2-5,10-11,21-22,26H,6-9,12-14H2,1H3/t21-,22-,23?/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 11n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196819
PNG
(CHEMBL3954374)
Show SMILES CN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1c(C)nnc1C |r|
Show InChI InChI=1S/C25H29Cl2N5O/c1-16-28-29-17(2)32(16)19-5-7-20(8-6-19)33-25-22-13-18(26)14-23(27)21(22)15-24(25)31-10-4-9-30(3)11-12-31/h5-8,13-14,24-25H,4,9-12,15H2,1-3H3/t24-,25-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 17n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196784
PNG
(CHEMBL3895884)
Show SMILES CN(C)CCN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26Cl2N2O3S/c1-24(2)9-10-25(3)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-5-7-16(8-6-15)29(4,26)27/h5-8,11-12,20-21H,9-10,13H2,1-4H3/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196809
PNG
(CHEMBL3916229)
Show SMILES C[C@@H]1CN(CCN1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-13-12-25(8-7-24-13)20-11-17-18(9-14(22)10-19(17)23)21(20)28-15-3-5-16(6-4-15)29(2,26)27/h3-6,9-10,13,20-21,24H,7-8,11-12H2,1-2H3/t13-,20+,21+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 20n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196810
PNG
(CHEMBL3893158)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H22Cl2N2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196795
PNG
(CHEMBL3938033)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N5O/c1-15-28-29-16(2)31(15)18-4-6-19(7-5-18)32-24-21-12-17(25)13-22(26)20(21)14-23(24)30-10-3-8-27-9-11-30/h4-7,12-13,23-24,27H,3,8-11,14H2,1-2H3/t23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196800
PNG
(CHEMBL3947901)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1ccnc1 |r|
Show InChI InChI=1S/C23H24Cl2N4O/c24-15-10-20-19(21(25)11-15)12-22(28-8-1-2-16(26)13-28)23(20)30-18-5-3-17(4-6-18)29-9-7-27-14-29/h3-7,9-11,14,16,22-23H,1-2,8,12-13,26H2/t16-,22+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 23n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196794
PNG
(CHEMBL3921160)
Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H24Cl2N2O3S/c1-30(27,28)17-4-2-16(3-5-17)29-22-19-6-15(23)7-20(24)18(19)8-21(22)26-11-13-9-25-10-14(13)12-26/h2-7,13-14,21-22,25H,8-12H2,1H3/t13-,14+,21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 28n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50193124
PNG
(CHEMBL318663)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1ccc(Cc2ccccc2)cc1 |t:3,6|
Show InChI InChI=1S/C18H21N5/c1-18(2)22-16(19)21-17(20)23(18)15-10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 29n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in pooled human hepatic microsomes using testosterone substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196804
PNG
(CHEMBL3894965)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCN(CCO)CC2)cc1 |r|
Show InChI InChI=1S/C23H28Cl2N2O4S/c1-32(29,30)18-5-3-17(4-6-18)31-23-20-13-16(24)14-21(25)19(20)15-22(23)27-8-2-7-26(9-10-27)11-12-28/h3-6,13-14,22-23,28H,2,7-12,15H2,1H3/t22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196813
PNG
(CHEMBL3920102)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1cncn1 |r|
Show InChI InChI=1S/C22H23Cl2N5O/c23-14-8-19-18(20(24)9-14)10-21(28-7-1-2-15(25)11-28)22(19)30-17-5-3-16(4-6-17)29-13-26-12-27-29/h3-6,8-9,12-13,15,21-22H,1-2,7,10-11,25H2/t15-,21+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 30n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196833
PNG
(CHEMBL3949677)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16-,21+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 34n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50121975
PNG
((6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2...)
Show SMILES COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 |r,THB:20:19:12.13:16.15,10:12:18.19:16.15|
Show InChI InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
PC cid
PC sid
PDB
UniChem

Patents

Similars
PDB
Article
PubMed
n/an/a 41n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196807
PNG
(CHEMBL3916425)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)c(Cl)c23)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-6-4-15(5-7-16)28-21-18(25-11-2-9-24-10-12-25)13-14-3-8-17(22)20(23)19(14)21/h3-8,18,21,24H,2,9-13H2,1H3/t18-,21+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 43n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196818
PNG
(CHEMBL3905100)
Show SMILES CN(C)CCCN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H28Cl2N2O3S/c1-25(2)10-5-11-26(3)21-14-18-19(12-15(23)13-20(18)24)22(21)29-16-6-8-17(9-7-16)30(4,27)28/h6-9,12-13,21-22H,5,10-11,14H2,1-4H3/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 48n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196791
PNG
(CHEMBL3907461)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@H](C2)NCCF)cc1 |r|
Show InChI InChI=1S/C23H27Cl2FN2O3S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)28-10-2-3-16(14-28)27-9-8-26/h4-7,11-12,16,22-23,27H,2-3,8-10,13-14H2,1H3/t16-,22+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 56n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196803
PNG
(CHEMBL3974787)
Show SMILES COCCN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H30Cl2N2O4S/c1-31-13-12-27-8-3-9-28(11-10-27)23-16-20-21(14-17(25)15-22(20)26)24(23)32-18-4-6-19(7-5-18)33(2,29)30/h4-7,14-15,23-24H,3,8-13,16H2,1-2H3/t23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 64n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196802
PNG
(CHEMBL3920420)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H25ClN4O/c1-15-25-26-16(2)28(15)18-9-10-22(20(24)14-18)29-23-19-8-4-3-7-17(19)13-21(23)27-11-5-6-12-27/h3-4,7-10,14,21,23H,5-6,11-13H2,1-2H3/t21-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 78n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196783
PNG
(CHEMBL3963951)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N2CC[C@@H](O)C2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H24Cl2N4O2/c1-13-26-27-14(2)29(13)17-5-6-22(20(25)11-17)31-23-19-10-16(24)4-3-15(19)9-21(23)28-8-7-18(30)12-28/h3-6,10-11,18,21,23,30H,7-9,12H2,1-2H3/t18-,21+,23+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 90n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196801
PNG
(CHEMBL3943573)
Show SMILES CN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H26Cl2N2O3S/c1-25-8-3-9-26(11-10-25)21-14-18-19(12-15(23)13-20(18)24)22(21)29-16-4-6-17(7-5-16)30(2,27)28/h4-7,12-13,21-22H,3,8-11,14H2,1-2H3/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 93n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196820
PNG
(CHEMBL3909954)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N2CCCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H24Cl2N4O/c1-14-26-27-15(2)29(14)18-7-8-22(20(25)13-18)30-23-19-12-17(24)6-5-16(19)11-21(23)28-9-3-4-10-28/h5-8,12-13,21,23H,3-4,9-11H2,1-2H3/t21-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 94n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196785
PNG
(CHEMBL3946706)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(c1)C(F)(F)F |r|
Show InChI InChI=1S/C24H25F3N4O/c1-15-28-29-16(2)31(15)18-9-10-22(20(14-18)24(25,26)27)32-23-19-8-4-3-7-17(19)13-21(23)30-11-5-6-12-30/h3-4,7-10,14,21,23H,5-6,11-13H2,1-2H3/t21-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 118n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196788
PNG
(CHEMBL3977928)
Show SMILES NS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1Cl |r|
Show InChI InChI=1S/C19H20Cl2N2O3S/c20-17-15(7-8-16(18(17)21)27(22,24)25)26-19-13-6-2-1-5-12(13)11-14(19)23-9-3-4-10-23/h1-2,5-8,14,19H,3-4,9-11H2,(H2,22,24,25)/t14-,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 123n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196838
PNG
(CHEMBL3906332)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(F)cc3Cl)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H22ClFN2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(22)11-18(21)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 123n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196841
PNG
(CHEMBL3925415)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3cc(Cl)cc(Cl)c23)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H22Cl2N2O3S/c1-28(25,26)16-4-2-15(3-5-16)27-20-18(24-8-6-23-7-9-24)11-13-10-14(21)12-17(22)19(13)20/h2-5,10,12,18,20,23H,6-9,11H2,1H3/t18-,20+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 135n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196817
PNG
(CHEMBL3942095)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](F)C2)cc1 |r|
Show InChI InChI=1S/C20H20Cl2FNO3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)24-7-6-13(23)11-24/h2-5,8-9,13,19-20H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 166n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196834
PNG
(CHEMBL3934310)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3F)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H22ClFN2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 168n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196821
PNG
(CHEMBL3924446)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(C)c1C |r,wU:13.23,wD:12.12,(8.39,-39.08,;9.08,-37.7,;8.36,-36.34,;9.44,-35.24,;10.82,-35.92,;12.19,-35.2,;10.6,-37.44,;11.7,-38.52,;11.32,-40.01,;12.42,-41.09,;13.9,-40.68,;15.01,-41.75,;14.55,-43.22,;15.47,-44.46,;14.58,-45.71,;13.11,-45.25,;11.78,-46.04,;10.44,-45.28,;10.42,-43.75,;11.74,-42.96,;13.09,-43.72,;17.01,-44.44,;17.9,-43.18,;19.37,-43.64,;19.39,-45.18,;17.92,-45.68,;14.29,-39.18,;15.77,-38.77,;13.19,-38.11,;13.56,-36.61,)|
Show InChI InChI=1S/C25H30N4O/c1-16-17(2)24(12-11-22(16)29-18(3)26-27-19(29)4)30-25-21-10-6-5-9-20(21)15-23(25)28-13-7-8-14-28/h5-6,9-12,23,25H,7-8,13-15H2,1-4H3/t23-,25-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 170n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196825
PNG
(CHEMBL3985610)
Show SMILES Cn1ccn(-c2cccc(O[C@@H]3[C@H](Cc4ccccc34)N3CCCC3)c2)c1=O |r|
Show InChI InChI=1S/C23H25N3O2/c1-24-13-14-26(23(24)27)18-8-6-9-19(16-18)28-22-20-10-3-2-7-17(20)15-21(22)25-11-4-5-12-25/h2-3,6-10,13-14,16,21-22H,4-5,11-12,15H2,1H3/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 197n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196793
PNG
(CHEMBL3966292)
Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H26Cl2N2O3S/c1-26-10-14-12-27(13-15(14)11-26)22-9-19-20(7-16(24)8-21(19)25)23(22)30-17-3-5-18(6-4-17)31(2,28)29/h3-8,14-15,22-23H,9-13H2,1-2H3/t14-,15+,22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 241n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196850
PNG
(CHEMBL3965126)
Show SMILES Cc1nnc(C2CC2)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C25H28N4O/c1-17-26-27-25(18-8-9-18)29(17)20-10-12-21(13-11-20)30-24-22-7-3-2-6-19(22)16-23(24)28-14-4-5-15-28/h2-3,6-7,10-13,18,23-24H,4-5,8-9,14-16H2,1H3/t23-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 272n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196827
PNG
(CHEMBL3957418)
Show SMILES O=c1[nH]ccn1-c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C22H23N3O2/c26-22-23-10-13-25(22)17-7-5-8-18(15-17)27-21-19-9-2-1-6-16(19)14-20(21)24-11-3-4-12-24/h1-2,5-10,13,15,20-21H,3-4,11-12,14H2,(H,23,26)/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 281n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 5


(Homo sapiens (Human))		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 291n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE5 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196790
PNG
(CHEMBL3961582)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H23Cl2N3O3S/c21-18-16(7-8-17(19(18)22)29(24,26)27)28-20-14-6-2-1-4-12(14)10-15(20)25-9-3-5-13(23)11-25/h1-2,4,6-8,13,15,20H,3,5,9-11,23H2,(H2,24,26,27)/t13-,15+,20+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196801
PNG
(CHEMBL3943573)
Show SMILES CN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H26Cl2N2O3S/c1-25-8-3-9-26(11-10-25)21-14-18-19(12-15(23)13-20(18)24)22(21)29-16-4-6-17(7-5-16)30(2,27)28/h4-7,12-13,21-22H,3,8-11,14H2,1-2H3/t21-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196810
PNG
(CHEMBL3893158)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H22Cl2N2O3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-10-13(21)11-18(22)16(17)12-19(20)24-8-6-23-7-9-24/h2-5,10-11,19-20,23H,6-9,12H2,1H3/t19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196800
PNG
(CHEMBL3947901)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1ccnc1 |r|
Show InChI InChI=1S/C23H24Cl2N4O/c24-15-10-20-19(21(25)11-15)12-22(28-8-1-2-16(26)13-28)23(20)30-18-5-3-17(4-6-18)29-9-7-27-14-29/h3-7,9-11,14,16,22-23H,1-2,8,12-13,26H2/t16-,22+,23+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196791
PNG
(CHEMBL3907461)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCC[C@H](C2)NCCF)cc1 |r|
Show InChI InChI=1S/C23H27Cl2FN2O3S/c1-32(29,30)18-6-4-17(5-7-18)31-23-20-11-15(24)12-21(25)19(20)13-22(23)28-10-2-3-16(14-28)27-9-8-26/h4-7,11-12,16,22-23,27H,2-3,8-10,13-14H2,1H3/t16-,22+,23+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196803
PNG
(CHEMBL3974787)
Show SMILES COCCN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C24H30Cl2N2O4S/c1-31-13-12-27-8-3-9-28(11-10-27)23-16-20-21(14-17(25)15-22(20)26)24(23)32-18-4-6-19(7-5-18)33(2,29)30/h4-7,14-15,23-24H,3,8-13,16H2,1-2H3/t23-,24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196829
PNG
(CHEMBL3914729)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-5-3-15(4-6-16)28-21-18-11-14(22)12-19(23)17(18)13-20(21)25-9-2-7-24-8-10-25/h3-6,11-12,20-21,24H,2,7-10,13H2,1H3/t20-,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196793
PNG
(CHEMBL3966292)
Show SMILES [H][C@@]12CN(C)C[C@]1([H])CN(C2)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C23H26Cl2N2O3S/c1-26-10-14-12-27(13-15(14)11-26)22-9-19-20(7-16(24)8-21(19)25)23(22)30-17-3-5-18(6-4-17)31(2,28)29/h3-8,14-15,22-23H,9-13H2,1-2H3/t14-,15+,22-,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196784
PNG
(CHEMBL3895884)
Show SMILES CN(C)CCN(C)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H26Cl2N2O3S/c1-24(2)9-10-25(3)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-5-7-16(8-6-15)29(4,26)27/h5-8,11-12,20-21H,9-10,13H2,1-4H3/t20-,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196825
PNG
(CHEMBL3985610)
Show SMILES Cn1ccn(-c2cccc(O[C@@H]3[C@H](Cc4ccccc34)N3CCCC3)c2)c1=O |r|
Show InChI InChI=1S/C23H25N3O2/c1-24-13-14-26(23(24)27)18-8-6-9-19(16-18)28-22-20-10-3-2-7-17(20)15-21(22)25-11-4-5-12-25/h2-3,6-10,13-14,16,21-22H,4-5,11-12,15H2,1H3/t21-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196830
PNG
(CHEMBL3930910)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3F)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H21ClFNO3S/c1-27(24,25)15-6-4-14(5-7-15)26-20-17-10-13(21)11-18(22)16(17)12-19(20)23-8-2-3-9-23/h4-7,10-11,19-20H,2-3,8-9,12H2,1H3/t19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196813
PNG
(CHEMBL3920102)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1cncn1 |r|
Show InChI InChI=1S/C22H23Cl2N5O/c23-14-8-19-18(20(24)9-14)10-21(28-7-1-2-15(25)11-28)22(19)30-17-5-3-16(4-6-17)29-13-26-12-27-29/h3-6,8-9,12-13,15,21-22H,1-2,7,10-11,25H2/t15-,21+,22+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196792
PNG
(CHEMBL3968418)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H23NO3S/c1-25(22,23)17-10-8-16(9-11-17)24-20-18-7-3-2-6-15(18)14-19(20)21-12-4-5-13-21/h2-3,6-11,19-20H,4-5,12-14H2,1H3/t19-,20-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a<300n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196828
PNG
(CHEMBL3962659)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1cccc(NC(N)=O)c1 |r|
Show InChI InChI=1S/C21H26N4O2/c22-15-6-4-10-25(13-15)19-11-14-5-1-2-9-18(14)20(19)27-17-8-3-7-16(12-17)24-21(23)26/h1-3,5,7-9,12,15,19-20H,4,6,10-11,13,22H2,(H3,23,24,26)/t15-,19+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 330n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196847
PNG
(CHEMBL3956951)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C23H26N4O/c1-16-24-25-17(2)27(16)19-9-11-20(12-10-19)28-23-21-8-4-3-7-18(21)15-22(23)26-13-5-6-14-26/h3-4,7-12,22-23H,5-6,13-15H2,1-2H3/t22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 345n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196815
PNG
(CHEMBL3959535)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@H](O)C2)cc1 |r|
Show InChI InChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 384n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196788
PNG
(CHEMBL3977928)
Show SMILES NS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1Cl |r|
Show InChI InChI=1S/C19H20Cl2N2O3S/c20-17-15(7-8-16(18(17)21)27(22,24)25)26-19-13-6-2-1-5-12(13)11-14(19)23-9-3-4-10-23/h1-2,5-8,14,19H,3-4,9-11H2,(H2,22,24,25)/t14-,19-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 400n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196845
PNG
(CHEMBL3900887)
Show SMILES Cc1noc(C)c1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C24H26N2O2/c1-16-23(17(2)28-25-16)18-9-11-20(12-10-18)27-24-21-8-4-3-7-19(21)15-22(24)26-13-5-6-14-26/h3-4,7-12,22,24H,5-6,13-15H2,1-2H3/t22-,24-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 411n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196849
PNG
(CHEMBL3892592)
Show SMILES CC(=O)Nc1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C21H24N2O2/c1-15(24)22-17-8-6-9-18(14-17)25-21-19-10-3-2-7-16(19)13-20(21)23-11-4-5-12-23/h2-3,6-10,14,20-21H,4-5,11-13H2,1H3,(H,22,24)/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 438n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196799
PNG
(CHEMBL3935176)
Show SMILES CC(=O)Nc1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCC[C@@H](N)C2)c1 |r|
Show InChI InChI=1S/C22H27N3O2/c1-15(26)24-18-8-4-9-19(13-18)27-22-20-10-3-2-6-16(20)12-21(22)25-11-5-7-17(23)14-25/h2-4,6,8-10,13,17,21-22H,5,7,11-12,14,23H2,1H3,(H,24,26)/t17-,21+,22+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 440n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196798
PNG
(CHEMBL3897294)
Show SMILES CNS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1Cl |r|
Show InChI InChI=1S/C20H22Cl2N2O3S/c1-23-28(25,26)17-9-8-16(18(21)19(17)22)27-20-14-7-3-2-6-13(14)12-15(20)24-10-4-5-11-24/h2-3,6-9,15,20,23H,4-5,10-12H2,1H3/t15-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 475n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196848
PNG
(CHEMBL3986104)
Show SMILES NS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C19H22N2O3S/c20-25(22,23)16-9-7-15(8-10-16)24-19-17-6-2-1-5-14(17)13-18(19)21-11-3-4-12-21/h1-2,5-10,18-19H,3-4,11-13H2,(H2,20,22,23)/t18-,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 500n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196837
PNG
(CHEMBL3976954)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1Cl |r|
Show InChI InChI=1S/C20H21Cl2NO3S/c1-27(24,25)17-9-8-16(18(21)19(17)22)26-20-14-7-3-2-6-13(14)12-15(20)23-10-4-5-11-23/h2-3,6-9,15,20H,4-5,10-12H2,1H3/t15-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196814
PNG
(CHEMBL3929014)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H23ClN2O3S/c1-27(24,25)17-6-4-16(5-7-17)26-20-18-13-15(21)3-2-14(18)12-19(20)23-10-8-22-9-11-23/h2-7,13,19-20,22H,8-12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 540n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196792
PNG
(CHEMBL3968418)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H23NO3S/c1-25(22,23)17-10-8-16(9-11-17)24-20-18-7-3-2-6-15(18)14-19(20)21-12-4-5-13-21/h2-3,6-11,19-20H,4-5,12-14H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 572n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196816
PNG
(CHEMBL3896021)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)cc1 |r|
Show InChI InChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 588n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196849
PNG
(CHEMBL3892592)
Show SMILES CC(=O)Nc1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C21H24N2O2/c1-15(24)22-17-8-6-9-18(14-17)25-21-19-10-3-2-7-16(19)13-20(21)23-11-4-5-12-23/h2-3,6-10,14,20-21H,4-5,11-13H2,1H3,(H,22,24)/t20-,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196824
PNG
(CHEMBL3977522)
Show SMILES Cc1nncn1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C22H24N4O/c1-16-24-23-15-26(16)18-8-10-19(11-9-18)27-22-20-7-3-2-6-17(20)14-21(22)25-12-4-5-13-25/h2-3,6-11,15,21-22H,4-5,12-14H2,1H3/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 640n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196790
PNG
(CHEMBL3961582)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H23Cl2N3O3S/c21-18-16(7-8-17(19(18)22)29(24,26)27)28-20-14-6-2-1-4-12(14)10-15(20)25-9-3-5-13(23)11-25/h1-2,4,6-8,13,15,20H,3,5,9-11,23H2,(H2,24,26,27)/t13-,15+,20+/m1/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 650n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196802
PNG
(CHEMBL3920420)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H25ClN4O/c1-15-25-26-16(2)28(15)18-9-10-22(20(24)14-18)29-23-19-8-4-3-7-17(19)13-21(23)27-11-5-6-12-27/h3-4,7-10,14,21,23H,5-6,11-13H2,1-2H3/t21-,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 730n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196830
PNG
(CHEMBL3930910)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3F)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H21ClFNO3S/c1-27(24,25)15-6-4-14(5-7-15)26-20-17-10-13(21)11-18(22)16(17)12-19(20)23-8-2-3-9-23/h4-7,10-11,19-20H,2-3,8-9,12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 737n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196844
PNG
(CHEMBL3939789)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@H](F)C2)cc1 |r|
Show InChI InChI=1S/C20H20Cl2FNO3S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)24-7-6-13(23)11-24/h2-5,8-9,13,19-20H,6-7,10-11H2,1H3/t13-,19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 883n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in pooled human hepatic microsomes using diclofenac substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196794
PNG
(CHEMBL3921160)
Show SMILES [H][C@@]12CNC[C@]1([H])CN(C2)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C22H24Cl2N2O3S/c1-30(27,28)17-4-2-16(3-5-17)29-22-19-6-15(23)7-20(24)18(19)8-21(22)26-11-13-9-25-10-14(13)12-26/h2-7,13-14,21-22,25H,8-12H2,1H3/t13-,14+,21-,22-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 900n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196823
PNG
(CHEMBL3976498)
Show SMILES O=C1OCCN1c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C22H24N2O3/c25-22-24(12-13-26-22)17-7-5-8-18(15-17)27-21-19-9-2-1-6-16(19)14-20(21)23-10-3-4-11-23/h1-2,5-9,15,20-21H,3-4,10-14H2/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 955n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196843
PNG
(CHEMBL3904640)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(c(Cl)c1Cl)S(N)(=O)=O |r|
Show InChI InChI=1S/C20H21Cl4N3O3S/c21-10-6-13-12(14(22)7-10)8-15(27-5-1-2-11(25)9-27)20(13)30-16-3-4-17(31(26,28)29)19(24)18(16)23/h3-4,6-7,11,15,20H,1-2,5,8-9,25H2,(H2,26,28,29)/t11-,15+,20+/m1/s1
PDB

UniProtKB/SwissProt

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



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196822
PNG
(CHEMBL3896822)
Show SMILES O=S1(=O)CCCN1c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C22H26N2O3S/c25-28(26)14-6-13-24(28)18-8-5-9-19(16-18)27-22-20-10-2-1-7-17(20)15-21(22)23-11-3-4-12-23/h1-2,5,7-10,16,21-22H,3-4,6,11-15H2/t21-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.53E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196835
PNG
(CHEMBL3897228)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC(O)C2)cc1 |r|
Show InChI InChI=1S/C19H19Cl2NO4S/c1-27(24,25)14-4-2-13(3-5-14)26-19-16-6-11(20)7-17(21)15(16)8-18(19)22-9-12(23)10-22/h2-7,12,18-19,23H,8-10H2,1H3/t18-,19-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 1.64E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196831
PNG
(CHEMBL3895777)
Show SMILES C1CCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1ccc(cc1)-c1nccs1 |r|
Show InChI InChI=1S/C22H22N2OS/c1-2-6-19-17(5-1)15-20(24-12-3-4-13-24)21(19)25-18-9-7-16(8-10-18)22-23-11-14-26-22/h1-2,5-11,14,20-21H,3-4,12-13,15H2/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents

Similars
Article
PubMed
n/an/a 1.71E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196839
PNG
(CHEMBL3967976)
Show SMILES CCN(CC)C(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C24H30N2O2/c1-3-25(4-2)24(27)18-11-13-20(14-12-18)28-23-21-10-6-5-9-19(21)17-22(23)26-15-7-8-16-26/h5-6,9-14,22-23H,3-4,7-8,15-17H2,1-2H3/t22-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.07E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196816
PNG
(CHEMBL3896021)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)cc1 |r|
Show InChI InChI=1S/C20H21Cl2NO4S/c1-28(25,26)15-4-2-14(3-5-15)27-20-17-8-12(21)9-18(22)16(17)10-19(20)23-7-6-13(24)11-23/h2-5,8-9,13,19-20,24H,6-7,10-11H2,1H3/t13-,19+,20+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.40E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196786
PNG
(CHEMBL3948291)
Show SMILES O=C1OCc2cc(O[C@@H]3[C@H](Cc4ccccc34)N3CCCC3)ccc12 |r|
Show InChI InChI=1S/C21H21NO3/c23-21-18-8-7-16(11-15(18)13-24-21)25-20-17-6-2-1-5-14(17)12-19(20)22-9-3-4-10-22/h1-2,5-8,11,19-20H,3-4,9-10,12-13H2/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.44E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196820
PNG
(CHEMBL3909954)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N2CCCC2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H24Cl2N4O/c1-14-26-27-15(2)29(14)18-7-8-22(20(25)13-18)30-23-19-12-17(24)6-5-16(19)11-21(23)28-9-3-4-10-28/h5-8,12-13,21,23H,3-4,9-11H2,1-2H3/t21-,23-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.50E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196832
PNG
(CHEMBL3948761)
Show SMILES CC(=O)Nc1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C21H24N2O2/c1-15(24)22-17-8-10-18(11-9-17)25-21-19-7-3-2-6-16(19)14-20(21)23-12-4-5-13-23/h2-3,6-11,20-21H,4-5,12-14H2,1H3,(H,22,24)/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.77E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196797
PNG
(CHEMBL3892812)
Show SMILES O=C1CCC(=O)N1c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C23H24N2O3/c26-21-10-11-22(27)25(21)17-7-5-8-18(15-17)28-23-19-9-2-1-6-16(19)14-20(23)24-12-3-4-13-24/h1-2,5-9,15,20,23H,3-4,10-14H2/t20-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 2.96E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196808
PNG
(CHEMBL3897365)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccc(F)cc23)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H23FN2O3S/c1-27(24,25)17-6-4-16(5-7-17)26-20-18-13-15(21)3-2-14(18)12-19(20)23-10-8-22-9-11-23/h2-7,13,19-20,22H,8-12H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.49E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196840
PNG
(CHEMBL3923776)
Show SMILES O=C1CCCN1c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C23H26N2O2/c26-22-11-6-14-25(22)18-8-5-9-19(16-18)27-23-20-10-2-1-7-17(20)15-21(23)24-12-3-4-13-24/h1-2,5,7-10,16,21,23H,3-4,6,11-15H2/t21-,23-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.52E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196827
PNG
(CHEMBL3957418)
Show SMILES O=c1[nH]ccn1-c1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)c1 |r|
Show InChI InChI=1S/C22H23N3O2/c26-22-23-10-13-25(22)17-7-5-8-18(15-17)27-21-19-9-2-1-6-16(19)14-20(21)24-11-3-4-12-24/h1-2,5-10,13,15,20-21H,3-4,11-12,14H2,(H,23,26)/t20-,21-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 3.80E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196796
PNG
(CHEMBL3983029)
Show SMILES CN1CCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)S(C)(=O)=O |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-24-7-9-25(10-8-24)20-13-17-18(11-14(22)12-19(17)23)21(20)28-15-3-5-16(6-4-15)29(2,26)27/h3-6,11-12,20-21H,7-10,13H2,1-2H3/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.04E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196826
PNG
(CHEMBL3985020)
Show SMILES N#Cc1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)cc1 |r|
Show InChI InChI=1S/C20H20N2O/c21-14-15-7-9-17(10-8-15)23-20-18-6-2-1-5-16(18)13-19(20)22-11-3-4-12-22/h1-2,5-10,19-20H,3-4,11-13H2/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.50E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196787
PNG
(CHEMBL3915230)
Show SMILES CC(=O)Nc1cc(O[C@@H]2[C@H](Cc3ccccc23)N2CCCC2)ccn1 |r|
Show InChI InChI=1S/C20H23N3O2/c1-14(24)22-19-13-16(8-9-21-19)25-20-17-7-3-2-6-15(17)12-18(20)23-10-4-5-11-23/h2-3,6-9,13,18,20H,4-5,10-12H2,1H3,(H,21,22,24)/t18-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.53E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196799
PNG
(CHEMBL3935176)
Show SMILES CC(=O)Nc1cccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCC[C@@H](N)C2)c1 |r|
Show InChI InChI=1S/C22H27N3O2/c1-15(26)24-18-8-4-9-19(13-18)27-22-20-10-3-2-6-16(20)12-21(22)25-11-5-7-17(23)14-25/h2-4,6,8-10,13,17,21-22H,5,7,11-12,14,23H2,1H3,(H,24,26)/t17-,21+,22+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 5.10E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196806
PNG
(CHEMBL3986186)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3cc(Cl)c(Cl)cc23)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C21H24Cl2N2O3S/c1-29(26,27)16-5-3-15(4-6-16)28-21-17-13-19(23)18(22)11-14(17)12-20(21)25-9-2-7-24-8-10-25/h3-6,11,13,20-21,24H,2,7-10,12H2,1H3/t20-,21-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.06E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196836
PNG
(CHEMBL3962677)
Show SMILES CS(=O)(=O)c1ccc(O[C@@H]2[C@H](Cc3ccccc23)N2CCNCC2)cc1 |r|
Show InChI InChI=1S/C20H24N2O3S/c1-26(23,24)17-8-6-16(7-9-17)25-20-18-5-3-2-4-15(18)14-19(20)22-12-10-21-11-13-22/h2-9,19-21H,10-14H2,1H3/t19-,20-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 6.68E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196828
PNG
(CHEMBL3962659)
Show SMILES N[C@@H]1CCCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1cccc(NC(N)=O)c1 |r|
Show InChI InChI=1S/C21H26N4O2/c22-15-6-4-10-25(13-15)19-11-14-5-1-2-9-18(14)20(19)27-17-8-3-7-16(12-17)24-21(23)26/h1-3,5,7-9,12,15,19-20H,4,6,10-11,13,22H2,(H3,23,24,26)/t15-,19+,20+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 8.60E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196783
PNG
(CHEMBL3963951)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3ccc(Cl)cc23)N2CC[C@@H](O)C2)c(Cl)c1 |r|
Show InChI InChI=1S/C23H24Cl2N4O2/c1-13-26-27-14(2)29(13)17-5-6-22(20(25)11-17)31-23-19-10-16(24)4-3-15(19)9-21(23)28-8-7-18(30)12-28/h3-6,10-11,18,21,23,30H,7-9,12H2,1-2H3/t18-,21+,23+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 9.50E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 3


(Homo sapiens (Human))		BDBM50196846
PNG
(CHEMBL3905760)
Show SMILES C1CCN(C1)[C@H]1Cc2ccccc2[C@@H]1Oc1cccc2cccnc12 |r|
Show InChI InChI=1S/C22H22N2O/c1-2-10-18-17(7-1)15-19(24-13-3-4-14-24)22(18)25-20-11-5-8-16-9-6-12-23-21(16)20/h1-2,5-12,19,22H,3-4,13-15H2/t19-,22-/m0/s1
PDB

KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9.52E+3n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE3 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196819
PNG
(CHEMBL3954374)
Show SMILES CN1CCCN(CC1)[C@H]1Cc2c(cc(Cl)cc2Cl)[C@@H]1Oc1ccc(cc1)-n1c(C)nnc1C |r|
Show InChI InChI=1S/C25H29Cl2N5O/c1-16-28-29-17(2)32(16)19-5-7-20(8-6-19)33-25-22-13-18(26)14-23(27)21(22)15-24(25)31-10-4-9-30(3)11-12-31/h5-8,13-14,24-25H,4,9-12,15H2,1-3H3/t24-,25-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196833
PNG
(CHEMBL3949677)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16-,21+,23+/m1/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50196795
PNG
(CHEMBL3938033)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CCCNCC2)cc1 |r|
Show InChI InChI=1S/C24H27Cl2N5O/c1-15-28-29-16(2)31(15)18-4-6-19(7-5-18)32-24-21-12-17(25)13-22(26)20(21)14-23(24)30-10-3-8-27-9-11-30/h4-7,12-13,23-24,27H,3,8-11,14H2,1-2H3/t23-,24-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in pooled human hepatic microsomes using dextromethorphan substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50196833
PNG
(CHEMBL3949677)
Show SMILES Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3/t16-,21+,23+/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>5.00E+4n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in pooled human hepatic microsomes using testosterone substrate in presence of NADPH

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 2


(Homo sapiens (Human))		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE2 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
Sodium/hydrogen exchanger 1


(Homo sapiens (Human))		BDBM50196789
PNG
(CHEMBL3892788)
Show SMILES Cl.Cc1nnc(C)n1-c1ccc(O[C@@H]2[C@H](Cc3c2cc(Cl)cc3Cl)N2CC[C@@H](O)C2)c(F)c1 |r|
Show InChI InChI=1S/C23H23Cl2FN4O2.ClH/c1-12-27-28-13(2)30(12)15-3-4-22(20(26)9-15)32-23-18-7-14(24)8-19(25)17(18)10-21(23)29-6-5-16(31)11-29;/h3-4,7-9,16,21,23,31H,5-6,10-11H2,1-2H3;1H/t16-,21+,23+;/m1./s1
PDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a>1.00E+5n/an/an/an/an/an/a



Sanofi-Aventis Deutschland GmbH

Curated by ChEMBL


Assay Description
Inhibition of human NHE1 expressed in LAP1 cell assessed as intracellular pH recovery measured for 2 mins by CECF-AM dye based FLIPR assay

J Med Chem 59: 8812-8829 (2016)


Article DOI: 10.1021/acs.jmedchem.6b00624
BindingDB Entry DOI: 10.7270/Q2FX7CDJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%