BDBM50444748 AMINOQUINURIDE::Aminoquinuride

SMILES: Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1

InChI Key: InChIKey=HOUSDILKOJMENG-UHFFFAOYSA-N

Data: 1 KI  4 IC50  1 EC50

PDB links: 2 PDB IDs match 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 6 hits for monomerid = 50444748   

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
Antrax lethal toxin (Bacillus anthracis)	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Competitive inhibition of Bacillus anthracis lethal factor				Bioorg Med Chem 22: 419-34 (2013) Article DOI: 10.1016/j.bmc.2013.11.009 BindingDB Entry DOI: 10.7270/Q2QV3NZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Antrax lethal toxin (Bacillus anthracis)	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Bacillus anthracis lethal factor assessed as MCA-KKVYPYPME[dnp]K amide cleavage after 30 mins by fluorescence plate reader analysis				Bioorg Med Chem 22: 419-34 (2013) Article DOI: 10.1016/j.bmc.2013.11.009 BindingDB Entry DOI: 10.7270/Q2QV3NZ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1/gamma-2 (Homo sapiens)	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Sun Yat-sen University Curated by ChEMBL					Assay Description Inhibition of G-protein beta1gamma2 (unknown origin) by flow cytometry				J Med Chem 63: 5013-5030 (2020) Article DOI: 10.1021/acs.jmedchem.9b01452
					More data for this Ligand-Target Pair
C5a anaphylatoxin chemotactic receptor (Homo sapiens (Human))	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	3.30	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Ability to inhibit binding of radiolabeled C5a anaphylatoxin to intact membrane bound receptor from human neutrophils.				J Med Chem 35: 252-8 (1992) BindingDB Entry DOI: 10.7270/Q2X63Q54
					More data for this Ligand-Target Pair
Myeloperoxidase (MPO) (Homo sapiens (Human))	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	n/a	n/a	<3.00E+3	n/a	n/a	n/a	n/a
Merck Sharp and Dohme Research Laboratories Curated by ChEMBL					Assay Description Compound was tested for the induction of nonspecific myeloperoxidase (MPO) release				J Med Chem 35: 252-8 (1992) BindingDB Entry DOI: 10.7270/Q2X63Q54
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50444748 (AMINOQUINURIDE | Aminoquinuride) Show SMILES Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1 Show InChI InChI=1S/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Clostridium bolulinum BoNT/A assessed as cleavage of MOCAc-Lys-Lys-Val-Tyr-Pro-Tyr-Pro-Met-Glu-Lys(Dnp)-NH2 after 40 mins by FRET assay				Bioorg Med Chem 22: 419-34 (2013) Article DOI: 10.1016/j.bmc.2013.11.009 BindingDB Entry DOI: 10.7270/Q2QV3NZ9
					More data for this Ligand-Target Pair