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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: 14 PDB IDs contain this monomer as substructures. 14 PDB IDs contain inhibitors having a similarity of 90% to 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 18 hits for monomerid = 21960   
Target
(Institution)
LigandTarget
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
pHTemp
°C
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
120n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Neuronal Nitric Oxide Synthase (nNOS)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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120n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant rat nNOS.


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
150 -9.46n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
150 -9.46n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric-oxide synthase, brain


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
170 -9.38n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric Oxide Synthase, brain


(Homo sapiens (human)-Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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290n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against neuronal nitric oxide synthase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial Mutant (N368D)


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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PubMed
4.60E+3 -7.40n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
1.80E+4 -6.58n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, brain Mutant (D597N)


(Rattus norvegicus (rat))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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PubMed
3.40E+4 -6.19n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
3.90E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant murine iNOS.


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
3.90E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Inducible nitric oxide synthase (iNOS)


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, inducible


(Mus musculus (mouse)-Homo sapiens (human))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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PubMed
7.30E+4n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against Inducible nitric oxide synthase


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
8.00E+4 -5.68n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
8.00E+4 -5.68n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
1.91E+5 -5.15n/an/an/an/an/a7.530



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...


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
3.14E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against endothelial nitric oxide synthase (eNOS)


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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Article
PubMed
3.14E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against recombinant bovine eNOS.


Citation and Details
More data for this
Ligand-Target Pair
Nitric Oxide Synthase, endothelial


(Homo sapiens (human)-Bos taurus (bovine))
BDBM21960
PNG
(3-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-1-n...)
Show SMILES NCCNC[C@@H](N)CCCN=C(N)N[N+]([O-])=O |w:10.9|
Show InChI InChI=1S/C8H21N7O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17/h7,12H,1-6,9-10H2,(H3,11,13,14)/t7-/m0/s1
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PubMed
5.24E+5n/an/an/an/an/an/an/an/a



Northwestern University

Curated by ChEMBL


Assay Description
Inhibitory activity against endothelial nitric oxide synthase (eNOS)


Citation and Details
Checked by Author
More data for this
Ligand-Target Pair