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15 molecules are shown

Compile data set for download or QSAR
Wt: 510.6
BDBM50001582
Wt: 534.6
BDBM50001580
Wt: 714.8
BDBM50001590
Wt: 414.5
BDBM50001584
Purchase
Wt: 432.4
BDBM50001585
Wt: 628.8
BDBM50001588
Wt: 257.2
BDBM50000177
Wt: 168.1
BDBM50013811
Purchase
Wt: 258.2
BDBM50083910
Wt: 258.2
BDBM50083891
Wt: 307.3
BDBM50332189
Wt: 1082.3
BDBM50030265
Wt: 270.3
BDBM50098435
Wt: 411.3
BDBM50091957
Wt: 221.2
BDBM50176907

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 58 hits for monomerid = 50001582,50001580,50001590,50001584,50001585,50001588,50000177,50013811,50083910,50083891,50332189,50030265,50098435,50091957,50176907   
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
Cyclin-Dependent Kinase 1 (CDK1)


(Homo sapiens (Human))
BDBM50001580
PNG
(CHEMBL3237715)
Show SMILES C[C@H]1CC[C@@H](CC1)n1c2cnccc2c2cnc(Nc3ccc(nn3)N3CCC(CS(C)(=O)=O)CC3)nc12
Show InChI InChI=1S/C27H34N8O2S/c1-18-3-5-20(6-4-18)35-23-16-28-12-9-21(23)22-15-29-27(31-26(22)35)30-24-7-8-25(33-32-24)34-13-10-19(11-14-34)17-38(2,36)37/h7-9,12,15-16,18-20H,3-6,10-11,13-14,17H2,1-2H3,(H,29,30,31,32)/t18-,20-
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PubMed
n/an/a 3.97E+3n/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of CDK1/cyclin B (unknown origin) using histone H1 as substrate after 60 mins by scintillation counting analysis in presence of [r-33P]ATP


J Med Chem 57: 3430-49 (2014)


Article DOI: 10.1021/jm500118j
BindingDB Entry DOI: 10.7270/Q2BK1DV4
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50013811
PNG
(9H-beta-Carboline | 9H-pyrido[3,4-b]indole | CHEMB...)
Show SMILES c1ccc2c(c1)[nH]c1cnccc21
Show InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
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n/an/a 1.50E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against IkappaB kinase(IKK) isolated from HeLa cells activated with recombinant MEEK1 in an ELISA phosphorylaton assay.


Bioorg Med Chem Lett 13: 2419-22 (2003)


Article DOI: 10.1016/s0960-894x(03)00408-6
BindingDB Entry DOI: 10.7270/Q2PK0FJ7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50001585
PNG
(CHEMBL3237443 | US8841312, 57)
Show SMILES Fc1nccc2c3cnc(Nc4ccc(cn4)N4CCNCC4)nc3n(C3CCCC3)c12
Show InChI InChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30)
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n/an/a 17n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 6


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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n/an/a 4.40n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50001585
PNG
(CHEMBL3237443 | US8841312, 57)
Show SMILES Fc1nccc2c3cnc(Nc4ccc(cn4)N4CCNCC4)nc3n(C3CCCC3)c12
Show InChI InChI=1S/C23H25FN8/c24-21-20-17(7-8-26-21)18-14-28-23(30-22(18)32(20)15-3-1-2-4-15)29-19-6-5-16(13-27-19)31-11-9-25-10-12-31/h5-8,13-15,25H,1-4,9-12H2,(H,27,28,29,30)
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n/an/a 2n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
Protein kinase C (PKC)


(Homo sapiens (Human))
BDBM50013811
PNG
(9H-beta-Carboline | 9H-pyrido[3,4-b]indole | CHEMB...)
Show SMILES c1ccc2c(c1)[nH]c1cnccc21
Show InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
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n/an/a>2.50E+4n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against protein kinase C.


Bioorg Med Chem Lett 13: 2419-22 (2003)


Article DOI: 10.1016/s0960-894x(03)00408-6
BindingDB Entry DOI: 10.7270/Q2PK0FJ7
More data for this
Ligand-Target Pair
Rho-associated protein kinase 2


(Homo sapiens (Human))
BDBM50013811
PNG
(9H-beta-Carboline | 9H-pyrido[3,4-b]indole | CHEMB...)
Show SMILES c1ccc2c(c1)[nH]c1cnccc21
Show InChI InChI=1S/C11H8N2/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10/h1-7,13H
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PCBioAssay
n/an/a>1.99E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLSCN Center Name): The Scripps Research Institute Molecular Screening Center Center Affiliation: The Scripps Research Institute, TSRI Assay ...


PubChem Bioassay (2007)


Article DOI: 10.1021/cc1000488
BindingDB Entry DOI: 10.7270/Q2F769ZM
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50001584
PNG
(CHEMBL3237442 | US8841312, 1)
Show SMILES C1CCC(C1)n1c2cnccc2c2cnc(Nc3ccc(cn3)N3CCNCC3)nc12
Show InChI InChI=1S/C23H26N8/c1-2-4-16(3-1)31-20-15-25-8-7-18(20)19-14-27-23(29-22(19)31)28-21-6-5-17(13-26-21)30-11-9-24-10-12-30/h5-8,13-16,24H,1-4,9-12H2,(H,26,27,28,29)
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n/an/a 3.20n/an/an/an/a7.437



Amgen Inc.

US Patent


Assay Description
The Cdk4 and Cdk6 inhibitory activity of the compounds is measured with a kinase inhibition assay using recombinant Cdk4/CyclinD1 or Cdk6/CyclinD3 pr...


US Patent US8841312 (2014)


BindingDB Entry DOI: 10.7270/Q2H41Q4H
More data for this
Ligand-Target Pair
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