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BDBM50307943 4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine::CHEMBL597211::US8796293, 56

SMILES: CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1

InChI Key: InChIKey=SNNUMARRAFQOGY-UHFFFAOYSA-N

Data: 7 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 = 50307943   
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
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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US Patent
n/an/a 2.70E+3n/an/an/an/a7.525



Astex Therapeutics Limited; The Institute of Cancer Research: Royal Cancer Hospital; Cancer Research Technology Limited

US Patent


Assay Description
In a final reaction volume of 25 ul, ROCK-II (h) (5-10 mU) is incubated with 50 mM Tris pH 7.5, 0.1 mM EGTA, 30 uM KEAKEKRQEQIAKRRRLSSLRASTSKSGGSQK (...


US Patent US8796293 (2014)


BindingDB Entry DOI: 10.7270/Q21C1VJM
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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Article
PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase AKT2


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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PubMed
n/an/a 27n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKBbeta by radiometric filter binding assay


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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PubMed
n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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Article
PubMed
n/an/a 1.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (Human))
BDBM50307943
PNG
(4-(4-tert-Butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimid...)
Show SMILES CC(C)(C)c1ccc(CC2(N)CCN(CC2)c2ncnc3[nH]ccc23)cc1
Show InChI InChI=1S/C22H29N5/c1-21(2,3)17-6-4-16(5-7-17)14-22(23)9-12-27(13-10-22)20-18-8-11-24-19(18)25-15-26-20/h4-8,11,15H,9-10,12-14,23H2,1-3H3,(H,24,25,26)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 in human microsomal preparation


J Med Chem 53: 2239-49 (2010)


Article DOI: 10.1021/jm901788j
BindingDB Entry DOI: 10.7270/Q23B608V
More data for this
Ligand-Target Pair