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BDBM50267295 CHEMBL470508::Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-5-((S)-2-(3-((6-(2-hydroxypropan-2-yl)pyridin-2-yl)methyl)-2-oxoimidazolidin-1-yl)-3,3-dimethylbutanamido)-6-phenyl-1-(4-(pyridin-2-yl)phenyl)hexan-2-ylamino)-3,3-dimethyl-1-oxobutan-2-ylcarbamate

SMILES: COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C

InChI Key: InChIKey=NMNZCBCNNBOZGJ-MTXKAQRHSA-N

Data: 3 KI  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 7 hits for monomerid = 50267295   
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))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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66n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin) assessed as midazolam 1'- hydroxylation


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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540n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of renin (unknown origin)


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin) assessed as S-mephenytion hydroxylation


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin) assessed as tolbutamide hydroxylation


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin) assessed as dextromethorphan O-demethylation


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50267295
PNG
(CHEMBL470508 | Methyl (S)-1-((2R,4S,5S)-4-Hydroxy-...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCN(Cc2cccc(n2)C(C)(C)O)C1=O)C(C)(C)C)Cc1ccc(cc1)-c1ccccn1)C(C)(C)C
Show InChI InChI=1S/C49H65N7O7/c1-47(2,3)41(54-45(60)63-9)43(58)52-36(28-33-21-23-34(24-22-33)37-19-13-14-25-50-37)30-39(57)38(29-32-16-11-10-12-17-32)53-44(59)42(48(4,5)6)56-27-26-55(46(56)61)31-35-18-15-20-40(51-35)49(7,8)62/h10-25,36,38-39,41-42,57,62H,26-31H2,1-9H3,(H,52,58)(H,53,59)(H,54,60)/t36-,38+,39+,41-,42-/m1/s1
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n/an/a>5.00E+3n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin) assessed as phenacetin O-deethylation


J Med Chem 52: 2571-86 (2009)


Article DOI: 10.1021/jm900044w
BindingDB Entry DOI: 10.7270/Q2G160Q0
More data for this
Ligand-Target Pair