BDBM152720 N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phenyl]methoxy}methyl)pyrrolidin-3-yl]oxy}methyl)phenyl]-2H-1λ⁴-thiophene-2-carboximidamide (25)::US9242957, QJ-II-199

SMILES: N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1

InChI Key: InChIKey=GPVRORSBZUBDJB-DQEYMECFSA-N

Data: 6 KI  1 Kd

PDB links: 3 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 7 hits for monomerid = 152720   

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
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	21.4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...				US Patent US9242957 (2016) BindingDB Entry DOI: 10.7270/Q24B3047
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric-oxide synthase, brain (Rattus norvegicus (rat))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of rat nNOS using L-arginine substrate				Bioorg Med Chem Lett 24: 4504-10 (2014) Article DOI: 10.1016/j.bmcl.2014.07.079 BindingDB Entry DOI: 10.7270/Q2542Q57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, inducible (Mus musculus (mouse))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...				US Patent US9242957 (2016) BindingDB Entry DOI: 10.7270/Q24B3047
					More data for this Ligand-Target Pair
Nitric Oxide Synthase, endothelial (Bos taurus (bovine))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of bovine eNOS using L-arginine substrate				Bioorg Med Chem Lett 24: 4504-10 (2014) Article DOI: 10.1016/j.bmcl.2014.07.079 BindingDB Entry DOI: 10.7270/Q2542Q57
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric Oxide Synthase, inducible (Mus musculus (mouse))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	2.11E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University Curated by ChEMBL					Assay Description Inhibition of mouse macrophage iNOS using L-arginine substrate				Bioorg Med Chem Lett 24: 4504-10 (2014) Article DOI: 10.1016/j.bmcl.2014.07.079 BindingDB Entry DOI: 10.7270/Q2542Q57
					More data for this Ligand-Target Pair
Nitric Oxide Synthase, endothelial (Bos taurus (bovine))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	3.17E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Northwestern University US Patent					Assay Description The compounds were evaluated for in vitro inhibition against three NOS isozymes: rat nNOS, bovine eNOS and marine iNOS using known literature methods...				US Patent US9242957 (2016) BindingDB Entry DOI: 10.7270/Q24B3047
					More data for this Ligand-Target Pair				3D Structure (crystal)
Nitric oxide synthase (bsNOS) (Bacillus subtilis (Firmicutes))	BDBM152720 (N-[3-({[(3S,5S)-5-({[3-(thiophene-2-imidamido)phen...) Show SMILES N=C(Nc1cccc(COC[C@@H]2C[C@@H](CN2)OCc2cccc(NC(=N)c3cccs3)c2)c1)c1cccs1 |r| Show InChI InChI=1S/C29H31N5O2S2/c30-28(26-9-3-11-37-26)33-22-7-1-5-20(13-22)17-35-19-24-15-25(16-32-24)36-18-21-6-2-8-23(14-21)34-29(31)27-10-4-12-38-27/h1-14,24-25,32H,15-19H2,(H2,30,33)(H2,31,34)/t24-,25-/m0/s1	PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	n/a	1.10E+4	n/a	n/a	n/a	n/a	n/a
University of California, Irvine					Assay Description In short, the difference between the imidazole-bound low-spin peak at 430 nm and the inhibitorbound high-spin peak at 395 nm was measured as a functi...				Biochemistry 54: 4075-82 (2015) Article DOI: 10.1021/acs.biochem.5b00431 BindingDB Entry DOI: 10.7270/Q2Q23Z0J
					More data for this Ligand-Target Pair				3D Structure (crystal)