Affinity Data by PDB ID

PDB code 2GNI

Identical Ligands in BindingDB

Found 14 hits Enzyme Inhibition Constant Data
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
cAMP-Dependent Protein Kinase (PKA) (337/350 = 96%)^† (Mus musculus (mouse))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	460	-36.8	n/a	n/a	n/a	n/a	n/a	7.6	30
Vertex Pharmaceuticals					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 260-8 (2006) Article DOI: 10.1074/jbc.M508847200 BindingDB Entry DOI: 10.7270/Q2JQ0Z80
Vertex Pharmaceuticals					More data for this Ligand-Target Pair				3D Structure (crystal)
PKA (318/350 = 91%)^† (RAT)	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Temple University Curated by PDSP K_i Database									J Pharmacol Exp Ther 316: 869-74 (2006) Article DOI: 10.1124/jpet.105.097303 BindingDB Entry DOI: 10.7270/Q2PN9464
Temple University Curated by PDSP K_i Database					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (Q181K/T183A) (347/350 > 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	541	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (T183A) (346/350 = 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	607	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-dependent protein kinase (PKA) (343/350 = 98%)^† (Homo sapiens (Human))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PCBioAssay	n/a	n/a	853	n/a	n/a	n/a	n/a	n/a	n/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: 10.1186/2191-2858-2-21 BindingDB Entry DOI: 10.7270/Q24X565S
					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (L49I/Q181K/T183A) (348/350 > 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	870	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (L49I) (346/350 = 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	893	n/a	n/a	n/a	n/a	6.8	25
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (L49I/V123M/Q181K/T183A) (349/350 > 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (V123M/T183A) (347/350 > 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) (345/350 = 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB UniProtKB/SwissProt GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.49E+3	n/a	n/a	n/a	n/a	6.8	25
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (V123M/Q181K/T183A) (348/350 > 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (L49I/V123M/E127D/Q181K/T183A) (350/350 = 100%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (E127D) (346/350 = 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)
cAMP-Dependent Protein Kinase (PKA) Mutant (V123M) (346/350 = 99%)^† (Bos taurus (bovine))	BDBM14027 (5-(1,4-diazepan-1-ylsulfonyl)isoquinoline \| 5-(1,4...) Show SMILES O=S(=O)(N1CCCNCC1)c1cccc2cnccc12 Show InChI	PDB MMDB B.MOAD GoogleScholar	Purchase CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars	MMDB PDB Article PubMed	n/a	n/a	7.61E+3	n/a	n/a	n/a	n/a	6.8	25
German Cancer Research Center					Assay Description The enzyme activity was assayed by using an ATP regenerative NADH consuming system. The reaction was started with adding ATP to the mixture containin...				J Biol Chem 281: 24818-30 (2006) Article DOI: 10.1074/jbc.M512374200 BindingDB Entry DOI: 10.7270/Q2PG1PZV
German Cancer Research Center					More data for this Ligand-Target Pair				3D Structure (crystal)

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_* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
† Identities from BLAST output