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SMILES: Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12

InChI Key:

PDB links: 1 PDB ID matches this monomer.

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 = 50598833   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	<3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	9.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cytochrome P450 2C9 (Homo sapiens (Human))	BDBM50598833 (CHEMBL5181222) Show SMILES Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc12 |(3.2,-2.98,;3.49,-1.78,;4.97,-1.35,;5.34,.14,;4.22,1.21,;4.51,2.41,;2.74,.78,;1.85,1.63,;2.38,-.72,;.88,-1.04,;.25,-2.45,;.87,-3.52,;-1.28,-2.29,;-2.31,-3.43,;-3.51,-3.18,;-1.93,-4.61,;-1.6,-.78,;-2.93,-.01,;-2.93,1.53,;-4.27,2.3,;-5.34,1.68,;-4.27,3.84,;-2.93,4.61,;-1.6,3.84,;-1.6,2.3,;-.27,1.53,;-.27,-.01,)| Show InChI	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1021/acs.jmedchem.2c00552 BindingDB Entry DOI: 10.7270/Q2028WKQ
					More data for this Ligand-Target Pair