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BDBM50328844 (3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)benzyl)-N-cyclopropyl-4-(4-(2-(2,6-dichloro-4-methylphenoxy)ethoxy)phenyl)piperidine-3-carboxamide::CHEMBL1269680

SMILES: Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1

InChI Key: InChIKey=LDHQAYBINPIZLI-WDYNHAJCSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50328844   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328844
PNG
((3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H39Cl3FN3O3/c1-22-16-31(36)33(32(37)17-22)44-15-14-43-27-7-3-24(4-8-27)28-10-12-39-20-29(28)34(42)41(26-5-6-26)21-25-18-23(2-9-30(25)35)19-40-13-11-38/h2-4,7-9,16-18,26,28-29,39-40H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
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n/an/a 7.30E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using midazolam as substrate


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50328844
PNG
((3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H39Cl3FN3O3/c1-22-16-31(36)33(32(37)17-22)44-15-14-43-27-7-3-24(4-8-27)28-10-12-39-20-29(28)34(42)41(26-5-6-26)21-25-18-23(2-9-30(25)35)19-40-13-11-38/h2-4,7-9,16-18,26,28-29,39-40H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
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n/an/a 9.90E+3n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 using testosterone as substrate


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328844
PNG
((3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H39Cl3FN3O3/c1-22-16-31(36)33(32(37)17-22)44-15-14-43-27-7-3-24(4-8-27)28-10-12-39-20-29(28)34(42)41(26-5-6-26)21-25-18-23(2-9-30(25)35)19-40-13-11-38/h2-4,7-9,16-18,26,28-29,39-40H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
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n/an/a 0.150n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in buffer


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50328844
PNG
((3R,4S)-N-(2-chloro-5-((2-fluoroethylamino)methyl)...)
Show SMILES Cc1cc(Cl)c(OCCOc2ccc(cc2)[C@H]2CCNC[C@@H]2C(=O)N(Cc2cc(CNCCF)ccc2Cl)C2CC2)c(Cl)c1 |r|
Show InChI InChI=1S/C34H39Cl3FN3O3/c1-22-16-31(36)33(32(37)17-22)44-15-14-43-27-7-3-24(4-8-27)28-10-12-39-20-29(28)34(42)41(26-5-6-26)21-25-18-23(2-9-30(25)35)19-40-13-11-38/h2-4,7-9,16-18,26,28-29,39-40H,5-6,10-15,19-21H2,1H3/t28-,29+/m1/s1
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PC cid
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n/an/a 7.40n/an/an/an/an/an/a



Actelion Pharmaceuticals Ltd

Curated by ChEMBL


Assay Description
Inhibition of renin in plasma


Bioorg Med Chem Lett 20: 6286-90 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.086
BindingDB Entry DOI: 10.7270/Q2WD40T3
More data for this
Ligand-Target Pair