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4 similar compounds to monomer 50124531

Compile data set for download or QSAR
Wt: 367.4
BDBM36397
Wt: 391.4
BDBM36398
Wt: 381.3
BDBM50124520
Wt: 344.4
BDBM50124525

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 36397,36398,50124520,50124525   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM36397
PNG
((4-Amino-5-fluorospiro[1H-quinazoline-2,4'-pip...)
Show SMILES NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2
Show InChI InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
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n/an/a 130n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM36397
PNG
((4-Amino-5-fluorospiro[1H-quinazoline-2,4'-pip...)
Show SMILES NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2
Show InChI InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM36397
PNG
((4-Amino-5-fluorospiro[1H-quinazoline-2,4'-pip...)
Show SMILES NCc1ccc(cc1)C(=O)N1CCC2(CC1)Nc1cccc(F)c1C(N)=N2
Show InChI InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)
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n/an/a>7.80E+3n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM36398
PNG
(4-(4'-Amino-1'-ethyl-5'-fluorospiro[pi...)
Show SMILES CCN1c2cccc(F)c2C(N)=NC11CCN(CC1)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22FN5O/c1-2-28-18-5-3-4-17(23)19(18)20(25)26-22(28)10-12-27(13-11-22)21(29)16-8-6-15(14-24)7-9-16/h3-9H,2,10-13H2,1H3,(H2,25,26)
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n/an/a 1.20E+3n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, endothelial


(Homo sapiens (Human))
BDBM36398
PNG
(4-(4'-Amino-1'-ethyl-5'-fluorospiro[pi...)
Show SMILES CCN1c2cccc(F)c2C(N)=NC11CCN(CC1)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22FN5O/c1-2-28-18-5-3-4-17(23)19(18)20(25)26-22(28)10-12-27(13-11-22)21(29)16-8-6-15(14-24)7-9-16/h3-9H,2,10-13H2,1H3,(H2,25,26)
PDB

GoogleScholar
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a>1.00E+5n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124525
PNG
(4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-(1'...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccsc2)Nc2cccc(F)c12
Show InChI InChI=1S/C17H17FN4OS/c18-12-2-1-3-13-14(12)15(19)21-17(20-13)5-7-22(8-6-17)16(23)11-4-9-24-10-11/h1-4,9-10,20H,5-8H2,(H2,19,21)
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n/an/a 67n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of iNOS


J Med Chem 51: 2481-91 (2008)


Article DOI: 10.1021/jm701314u
BindingDB Entry DOI: 10.7270/Q2GX4CF5
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124520
PNG
(4-[4'-amino-5',8'-difluorospiro[hexahydropyridine-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C20H17F2N5O/c21-14-5-6-15(22)17-16(14)18(24)26-20(25-17)7-9-27(10-8-20)19(28)13-3-1-12(11-23)2-4-13/h1-6,25H,7-10H2,(H2,24,26)
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n/an/a 3.30E+3n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124525
PNG
(4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-(1'...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccsc2)Nc2cccc(F)c12
Show InChI InChI=1S/C17H17FN4OS/c18-12-2-1-3-13-14(12)15(19)21-17(20-13)5-7-22(8-6-17)16(23)11-4-9-24-10-11/h1-4,9-10,20H,5-8H2,(H2,19,21)
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n/an/a 67n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))
BDBM50124520
PNG
(4-[4'-amino-5',8'-difluorospiro[hexahydropyridine-...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccc(cc2)C#N)Nc2c(F)ccc(F)c12
Show InChI InChI=1S/C20H17F2N5O/c21-14-5-6-15(22)17-16(14)18(24)26-20(25-17)7-9-27(10-8-20)19(28)13-3-1-12(11-23)2-4-13/h1-6,25H,7-10H2,(H2,24,26)
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n/an/a 48n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity of compound against human inducible nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM50124525
PNG
(4'-amino-5'-fluorospiro[hexahydropyridine-4,2'-(1'...)
Show SMILES NC1=NC2(CCN(CC2)C(=O)c2ccsc2)Nc2cccc(F)c12
Show InChI InChI=1S/C17H17FN4OS/c18-12-2-1-3-13-14(12)15(19)21-17(20-13)5-7-22(8-6-17)16(23)11-4-9-24-10-11/h1-4,9-10,20H,5-8H2,(H2,19,21)
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n/an/a 7.00E+4n/an/an/an/an/an/a



AstraZeneca R& D Charnwood

Curated by ChEMBL


Assay Description
Inhibitory activity against human neuronal nitiric oxide synthase


J Med Chem 46: 913-6 (2003)


Article DOI: 10.1021/jm0255926
BindingDB Entry DOI: 10.7270/Q2S75H3M
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))
BDBM36398
PNG
(4-(4'-Amino-1'-ethyl-5'-fluorospiro[pi...)
Show SMILES CCN1c2cccc(F)c2C(N)=NC11CCN(CC1)C(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C22H22FN5O/c1-2-28-18-5-3-4-17(23)19(18)20(25)26-22(28)10-12-27(13-11-22)21(29)16-8-6-15(14-24)7-9-16/h3-9H,2,10-13H2,1H3,(H2,25,26)
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n/an/a 1.00E+5n/an/an/an/a7.037



The Scripps Research Institute



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 Chem Biol 4: 700-7 (2008)


Article DOI: 10.1038/nchembio.115
BindingDB Entry DOI: 10.7270/Q2SB443Q
More data for this
Ligand-Target Pair