BDBM21960 3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-nitroguanidine::CHEMBL227937::JMC522060 Compound 2::N omega-Nitro-L-Arginine-Containing Dipeptide, 1
SMILES: NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O
InChI Key: InChIKey=RMSWBHUVFNFNIZ-ZETCQYMHSA-N
Data: 18 KI
PDB links: 2 PDB IDs match this monomer. 14 PDB IDs contain this monomer as substructures. 14 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
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)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB PubMed | 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against recombinant rat nNOS. | J Med Chem 44: 2667-70 (2001) BindingDB Entry DOI: 10.7270/Q29K4BX1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS) | J Med Chem 46: 1661-9 (2003) Article DOI: 10.1021/jm0202932 BindingDB Entry DOI: 10.7270/Q23J3DQK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 150 | -9.46 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | Nat Struct Mol Biol 11: 54-9 (2004) Article DOI: 10.1038/nsmb704 BindingDB Entry DOI: 10.7270/Q27942ZS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 150 | -9.46 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | J Med Chem 52: 2060-6 (2009) Article DOI: 10.1021/jm900007a BindingDB Entry DOI: 10.7270/Q2HX1B1J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric-oxide synthase, brain (Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 170 | -9.38 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
Northwestern University | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | J Med Chem 50: 2089-99 (2007) Article DOI: 10.1021/jm061305c BindingDB Entry DOI: 10.7270/Q2W0947W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, brain (Homo sapiens (Human)-Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against neuronal nitric oxide synthase | J Med Chem 46: 5700-11 (2003) Checked by Author Article DOI: 10.1021/jm030301u BindingDB Entry DOI: 10.7270/Q26D5TQV | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial Mutant (N368D) (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 4.60E+3 | -7.40 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | Nat Struct Mol Biol 11: 54-9 (2004) Article DOI: 10.1038/nsmb704 BindingDB Entry DOI: 10.7270/Q27942ZS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, inducible (Mus musculus (mouse)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 1.80E+4 | -6.58 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
Northwestern University | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | J Med Chem 50: 2089-99 (2007) Article DOI: 10.1021/jm061305c BindingDB Entry DOI: 10.7270/Q2W0947W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric Oxide Synthase, brain Mutant (D597N) (Rattus norvegicus (rat)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB B.MOAD GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | MMDB PDB Article PubMed | 3.40E+4 | -6.19 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | Nat Struct Mol Biol 11: 54-9 (2004) Article DOI: 10.1038/nsmb704 BindingDB Entry DOI: 10.7270/Q27942ZS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, inducible (Mus musculus (mouse)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PubMed | 3.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against recombinant murine iNOS. | J Med Chem 44: 2667-70 (2001) BindingDB Entry DOI: 10.7270/Q29K4BX1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric Oxide Synthase, inducible (Mus musculus (mouse)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 3.90E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against Inducible nitric oxide synthase (iNOS) | J Med Chem 46: 1661-9 (2003) Article DOI: 10.1021/jm0202932 BindingDB Entry DOI: 10.7270/Q23J3DQK | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric Oxide Synthase, inducible (Mus musculus (mouse)-Homo sapiens (Human)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | Article PubMed | 7.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against Inducible nitric oxide synthase | J Med Chem 46: 5700-11 (2003) Checked by Author Article DOI: 10.1021/jm030301u BindingDB Entry DOI: 10.7270/Q26D5TQV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 8.00E+4 | -5.68 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | Nat Struct Mol Biol 11: 54-9 (2004) Article DOI: 10.1038/nsmb704 BindingDB Entry DOI: 10.7270/Q27942ZS | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 8.00E+4 | -5.68 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
University of California at Irvine | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | J Med Chem 52: 2060-6 (2009) Article DOI: 10.1021/jm900007a BindingDB Entry DOI: 10.7270/Q2HX1B1J | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 1.91E+5 | -5.15 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
Northwestern University | Assay Description Nitric oxide formation from NOS was monitored by the hemoglobin capture assay. The assay was initiated by addition of enzyme and was monitored at 401... | J Med Chem 50: 2089-99 (2007) Article DOI: 10.1021/jm061305c BindingDB Entry DOI: 10.7270/Q2W0947W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB PubMed | 3.14E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against recombinant bovine eNOS. | J Med Chem 44: 2667-70 (2001) BindingDB Entry DOI: 10.7270/Q29K4BX1 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 3.14E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against endothelial nitric oxide synthase (eNOS) | J Med Chem 46: 1661-9 (2003) Article DOI: 10.1021/jm0202932 BindingDB Entry DOI: 10.7270/Q23J3DQK | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Nitric Oxide Synthase, endothelial (Homo sapiens (Human)-Bos taurus (bovine)) | BDBM21960 (3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...) | PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 5.24E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Northwestern University Curated by ChEMBL | Assay Description Inhibitory activity against endothelial nitric oxide synthase (eNOS) | J Med Chem 46: 5700-11 (2003) Checked by Author Article DOI: 10.1021/jm030301u BindingDB Entry DOI: 10.7270/Q26D5TQV | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) |