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BDBM50151063 2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-({4-[(10S,11S,14R,15S,17R)-14-ethynyl-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-17-yl]phenyl}(methyl)amino)ethoxy]-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanamido]acetic acid::CHEMBL414318

SMILES: C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12

InChI Key: InChIKey=ICMNXRDZVAGHPS-KOVGRZQNSA-N

Data: 8 KI

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 8 hits for monomerid = 50151063   
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
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
PDB

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 0.420n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Progesterone receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
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 1n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human progesterone receptor

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
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 8.60n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor dependent alkaline phosphatase activity

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
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 34n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human androgen receptor

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Glucocorticoid receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
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 180n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of glucocorticoid receptor mediated tyrosine amino transferase activity

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Mineralocorticoid receptor


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
PDB
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 510n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Mineralocorticoid receptor

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Thyroid hormone receptor alpha


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
PDB
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>1.25E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Thyroid hormone receptor alpha

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair
Thyroid hormone receptor beta


(Homo sapiens (Human))		BDBM50151063
PNG
(2-[(4R)-4-[(1S,2S,7R,9R,10R,11S,14R,15R,16S)-5-[2-...)
Show SMILES C[C@H](CCC(=O)NCC(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)OCCN(C)c1ccc(cc1)[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#C)[C@@H]2CCC3=CC(=O)CCC3=C12 |t:63,70|
Show InChI InChI=1S/C55H76N2O8/c1-7-55(64)23-21-43-40-15-11-34-26-37(58)14-16-39(34)50(40)41(30-53(43,55)4)33-9-12-36(13-10-33)57(6)24-25-65-38-20-22-52(3)35(27-38)28-46(59)51-44-18-17-42(54(44,5)47(60)29-45(51)52)32(2)8-19-48(61)56-31-49(62)63/h1,9-10,12-13,26,32,35,38,40-47,51,59-60,64H,8,11,14-25,27-31H2,2-6H3,(H,56,61)(H,62,63)/t32-,35+,38?,40+,41-,42-,43+,44+,45+,46-,47+,51+,52+,53+,54-,55+/m1/s1
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>2.25E+3n/an/an/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human Thyroid hormone receptor beta

J Med Chem 47: 4213-30 (2004)


Article DOI: 10.1021/jm0400045
BindingDB Entry DOI: 10.7270/Q22N532T
More data for this
Ligand-Target Pair