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Compile Data Set for Download or QSAR

Found 58 hits with Last Name = 'castro' and Initial = 'd'   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM17051
PNG
(BX-795 | BX-795, 3 | N-(3-{[5-iodo-4-({3-[(thiophe...)
Show SMILES Ic1cnc(Nc2cccc(NC(=O)N3CCCC3)c2)nc1NCCCNC(=O)c1cccs1
Show InChI InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
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n/an/a 60n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of cGAS in human THP1 cells assessed as reduction in salmon sperm dsDNA-induced IFN-beta expression preincubated for 1 hr followed by dsDN...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50270528
PNG
(3-BROMO-7-NITROINDAZOLE | 3-bromo-7-nitro-1H-indaz...)
Show SMILES [O-][N+](=O)c1cccc2c(Br)n[nH]c12
Show InChI InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
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n/an/a 170n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50270528
PNG
(3-BROMO-7-NITROINDAZOLE | 3-bromo-7-nitro-1H-indaz...)
Show SMILES [O-][N+](=O)c1cccc2c(Br)n[nH]c12
Show InChI InChI=1S/C7H4BrN3O2/c8-7-4-2-1-3-5(11(12)13)6(4)9-10-7/h1-3H,(H,9,10)
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n/an/a 290n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS2

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304142
PNG
(2,7-dinitro-2H-indazole | CHEMBL593105)
Show SMILES [O-][N+](=O)c1cccc2cn(nc12)[N+]([O-])=O
Show InChI InChI=1S/C7H4N4O4/c12-10(13)6-3-1-2-5-4-9(11(14)15)8-7(5)6/h1-4H
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n/an/a 620n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209245
PNG
(CHEMBL247378)
Show SMILES [O-][N+](=O)c1cccc2cn[nH]c12
Show InChI InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
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n/an/a 710n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Trypanothione reductase


(Leishmania infantum)		BDBM50363766
PNG
(CHEMBL242165)
Show SMILES [O-][N+](=O)c1ccc(\C=C\c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1
Show InChI InChI=1S/C22H17N4O2S/c27-26(28)20-14-11-17(12-15-20)13-16-21-25(19-9-5-2-6-10-19)24-22(29-21)23-18-7-3-1-4-8-18/h1-16H,(H,23,24)/q+1/b16-13+
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n/an/a 1.63E+3n/an/an/an/an/an/a



Instituto Oswaldo Cruz

Curated by ChEMBL


Assay Description
Non-competitive inhibition of recombinant Leishmania infantum MHOM/MA67ITMAP263 trypanothione reductase assessed as inhibition of NADPH consumption u...

Bioorg Med Chem 20: 1760-6 (2012)


Article DOI: 10.1016/j.bmc.2012.01.009
BindingDB Entry DOI: 10.7270/Q2Z89CV7
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250108
PNG
(CHEMBL4096573)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209241
PNG
(4-bromo-1H-indazole | CHEMBL246393)
Show SMILES Brc1cccc2[nH]ncc12
Show InChI InChI=1S/C7H5BrN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 2.40E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304143
PNG
(4-nitro-1H-indazole | CHEMBL393456)
Show SMILES [O-][N+](=O)c1cccc2[nH]ncc12
Show InChI InChI=1S/C7H5N3O2/c11-10(12)7-3-1-2-6-5(7)4-8-9-6/h1-4H,(H,8,9)
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n/an/a 3.10E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50304142
PNG
(2,7-dinitro-2H-indazole | CHEMBL593105)
Show SMILES [O-][N+](=O)c1cccc2cn(nc12)[N+]([O-])=O
Show InChI InChI=1S/C7H4N4O4/c12-10(13)6-3-1-2-5-4-9(11(14)15)8-7(5)6/h1-4H
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n/an/a 3.20E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS2

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209244
PNG
(7-chloro-1H-indazole | CHEMBL247367)
Show SMILES Clc1cccc2cn[nH]c12
Show InChI InChI=1S/C7H5ClN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
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n/an/a 4.20E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209237
PNG
(6-bromo-1H-indazole | CHEMBL247365)
Show SMILES Brc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
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n/an/a 4.30E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250108
PNG
(CHEMBL4096573)
Show SMILES OC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1 |r|
Show InChI InChI=1S/C20H20N4O4/c25-17-10-16(12-6-2-1-3-7-12)22-18-14(11-21-24(17)18)19(26)23-15-9-5-4-8-13(15)20(27)28/h1-3,6-7,10-11,13,15,25H,4-5,8-9H2,(H,23,26)(H,27,28)/t13-,15+/m1/s1
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n/an/a 4.90E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50209245
PNG
(CHEMBL247378)
Show SMILES [O-][N+](=O)c1cccc2cn[nH]c12
Show InChI InChI=1S/C7H5N3O2/c11-10(12)6-3-1-2-5-4-8-9-7(5)6/h1-4H,(H,8,9)
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n/an/a 5.80E+3n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS2

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250111
PNG
(CHEMBL4084664)
Show SMILES C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1 |r|
Show InChI InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1
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n/an/a 8.10E+3n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250109
PNG
(CHEMBL4062994)
Show SMILES OC(=O)CNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C15H12N4O4/c20-12-6-11(9-4-2-1-3-5-9)18-14-10(7-17-19(12)14)15(23)16-8-13(21)22/h1-7,20H,8H2,(H,16,23)(H,21,22)
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n/an/a 1.06E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209239
PNG
(7-bromo-1H-indazole | CHEMBL439566)
Show SMILES Brc1cccc2cn[nH]c12
Show InChI InChI=1S/C7H5BrN2/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,(H,9,10)
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n/an/a 1.40E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250106
PNG
(CHEMBL4103560)
Show SMILES OCCNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C15H14N4O3/c20-7-6-16-15(22)11-9-17-19-13(21)8-12(18-14(11)19)10-4-2-1-3-5-10/h1-5,8-9,20-21H,6-7H2,(H,16,22)
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n/an/a 1.51E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209235
PNG
(4-iodo-1H-indazole | CHEMBL246534)
Show SMILES Ic1cccc2[nH]ncc12
Show InChI InChI=1S/C7H5IN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 1.70E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250111
PNG
(CHEMBL4084664)
Show SMILES C[C@@H](CO)NC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1 |r|
Show InChI InChI=1S/C16H16N4O3/c1-10(9-21)18-16(23)12-8-17-20-14(22)7-13(19-15(12)20)11-5-3-2-4-6-11/h2-8,10,21-22H,9H2,1H3,(H,18,23)/t10-/m0/s1
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n/an/a 1.75E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250106
PNG
(CHEMBL4103560)
Show SMILES OCCNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C15H14N4O3/c20-7-6-16-15(22)11-9-17-19-13(21)8-12(18-14(11)19)10-4-2-1-3-5-10/h1-5,8-9,20-21H,6-7H2,(H,16,22)
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n/an/a 1.90E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250109
PNG
(CHEMBL4062994)
Show SMILES OC(=O)CNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C15H12N4O4/c20-12-6-11(9-4-2-1-3-5-9)18-14-10(7-17-19(12)14)15(23)16-8-13(21)22/h1-7,20H,8H2,(H,16,23)(H,21,22)
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n/an/a 2.10E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50365106
PNG
(CHEMBL1951503)
Show SMILES COc1ccc(N)c(c1)C1=NN(C(=O)C2CCCCC2)C(C)(C)S1 |t:10|
Show InChI InChI=1S/C18H25N3O2S/c1-18(2)21(17(22)12-7-5-4-6-8-12)20-16(24-18)14-11-13(23-3)9-10-15(14)19/h9-12H,4-8,19H2,1-3H3
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n/an/a 2.19E+4n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting

Eur J Med Chem 50: 129-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.047
BindingDB Entry DOI: 10.7270/Q2V40VP2
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209236
PNG
(6-Chloro-1H-indazole | CHEMBL392184)
Show SMILES Clc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5ClN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
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n/an/a 2.20E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50365104
PNG
(CHEMBL1951498)
Show SMILES CCCC(=O)N1N=C(SC1(C)C)c1cc(OC)ccc1N |c:6|
Show InChI InChI=1S/C15H21N3O2S/c1-5-6-13(19)18-15(2,3)21-14(17-18)11-9-10(20-4)7-8-12(11)16/h7-9H,5-6,16H2,1-4H3
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n/an/a 2.96E+4n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting

Eur J Med Chem 50: 129-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.047
BindingDB Entry DOI: 10.7270/Q2V40VP2
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50284964
PNG
(6-NITROINDAZOLE | 6-Nitro-1H-indazole | CHEMBL5427...)
Show SMILES [O-][N+](=O)c1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H5N3O2/c11-10(12)6-2-1-5-4-8-9-7(5)3-6/h1-4H,(H,8,9)
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n/an/a 3.20E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50365107
PNG
(CHEMBL1951517)
Show SMILES CC1(C)SC(=NN1C(=O)C1CC1)c1ccccc1N |c:4|
Show InChI InChI=1S/C14H17N3OS/c1-14(2)17(13(18)9-7-8-9)16-12(19-14)10-5-3-4-6-11(10)15/h3-6,9H,7-8,15H2,1-2H3
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n/an/a 3.40E+4n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting

Eur J Med Chem 50: 129-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.047
BindingDB Entry DOI: 10.7270/Q2V40VP2
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209243
PNG
(5-iodo-1H-indazole | CHEMBL391348)
Show SMILES Ic1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5IN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 3.70E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50108560
PNG
(2-Acetylamino-4-(2-amino-5-methoxy-phenyl)-4-oxo-b...)
Show SMILES COc1ccc(N)c(c1)C(=O)CC(NC(C)=O)C(O)=O
Show InChI InChI=1S/C13H16N2O5/c1-7(16)15-11(13(18)19)6-12(17)9-5-8(20-2)3-4-10(9)14/h3-5,11H,6,14H2,1-2H3,(H,15,16)(H,18,19)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
50% inhibitory concentration against Neuronal nitric oxide synthase (nNOS) activity

J Med Chem 45: 263-74 (2002)


BindingDB Entry DOI: 10.7270/Q2474966
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50365105
PNG
(CHEMBL1951500)
Show SMILES COc1ccc(N)c(c1)C1=NN(C(=O)C2CC2)C(C)(C)S1 |t:10|
Show InChI InChI=1S/C15H19N3O2S/c1-15(2)18(14(19)9-4-5-9)17-13(21-15)11-8-10(20-3)6-7-12(11)16/h6-9H,4-5,16H2,1-3H3
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n/an/a 4.10E+4n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of iNOS assessed as conversion of L-[3H]arginine to L-[3H]-citrulline after 30 mins by scintillation counting

Eur J Med Chem 50: 129-39 (2012)


Article DOI: 10.1016/j.ejmech.2012.01.047
BindingDB Entry DOI: 10.7270/Q2V40VP2
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209234
PNG
(4-chloro-1H-indazole | CHEMBL246533)
Show SMILES Clc1cccc2[nH]ncc12
Show InChI InChI=1S/C7H5ClN2/c8-6-2-1-3-7-5(6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 4.40E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304144
PNG
(5-NITROINDAZOLE | 5-Nitro-1H-indazole | CHEMBL1653...)
Show SMILES [O-][N+](=O)c1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5N3O2/c11-10(12)6-1-2-7-5(3-6)4-8-9-7/h1-4H,(H,8,9)
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n/an/a 4.70E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50209242
PNG
(5-chloro-1H-indazole | CHEMBL246746)
Show SMILES Clc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 5.90E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250107
PNG
(CHEMBL4085628)
Show SMILES CNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
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n/an/a 6.90E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50099398
PNG
(5-Bromo-1H-indazole | CHEMBL16425 | cid_761929)
Show SMILES Brc1ccc2[nH]ncc2c1
Show InChI InChI=1S/C7H5BrN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
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n/an/a 7.20E+4n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250110
PNG
(CHEMBL4065757)
Show SMILES Oc1cc(nc2nnnn12)-c1ccccc1
Show InChI InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H
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n/an/a 7.80E+4n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304147
PNG
(3-chloro-1H-indazole | CHEMBL596385)
Show SMILES Clc1n[nH]c2ccccc12
Show InChI InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
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n/an/a 1.00E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50271275
PNG
(1H-Indazol-7-amine | 1H-indazol-7-amine, 1 | CHEMB...)
Show SMILES Nc1cccc2cn[nH]c12
Show InChI InChI=1S/C7H7N3/c8-6-3-1-2-5-4-9-10-7(5)6/h1-4H,8H2,(H,9,10)
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n/an/a 1.15E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Cyclic GMP-AMP synthase


(Homo sapiens)		BDBM50250107
PNG
(CHEMBL4085628)
Show SMILES CNC(=O)c1cnn2c(O)cc(nc12)-c1ccccc1
Show InChI InChI=1S/C14H12N4O2/c1-15-14(20)10-8-16-18-12(19)7-11(17-13(10)18)9-5-3-2-4-6-9/h2-8,19H,1H3,(H,15,20)
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n/an/a 1.25E+5n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL


Assay Description
Inhibition of human cGAS (2 to 522 residues) expressed in Sf9 insect cells assessed as reduction in cGAMP level using ISD DNA as substrate in presenc...

PLoS ONE 12: (2017)


Article DOI: 10.1371/journal.pone.0184843
BindingDB Entry DOI: 10.7270/Q2WQ067J
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304145
PNG
(3-chloro-6-nitro-1H-indazole | CHEMBL596229)
Show SMILES [O-][N+](=O)c1ccc2c(Cl)n[nH]c2c1
Show InChI InChI=1S/C7H4ClN3O2/c8-7-5-2-1-4(11(12)13)3-6(5)9-10-7/h1-3H,(H,9,10)
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n/an/a 1.58E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS1

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM24627
PNG
(1H-indazole | Indazole, 5 | Indazole, 6)
Show SMILES c1n[nH]c2ccccc12
Show InChI InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)
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n/an/a 1.78E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304150
PNG
(3-bromo-1,5-dinitro-1H-indazole | CHEMBL596341)
Show SMILES [O-][N+](=O)c1ccc2n(nc(Br)c2c1)[N+]([O-])=O
Show InChI InChI=1S/C7H3BrN4O4/c8-7-5-3-4(11(13)14)1-2-6(5)10(9-7)12(15)16/h1-3H
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n/an/a 2.75E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304146
PNG
(3-ethyl-1H-indazole | CHEMBL595903)
Show SMILES CCc1n[nH]c2ccccc12
Show InChI InChI=1S/C9H10N2/c1-2-8-7-5-3-4-6-9(7)11-10-8/h3-6H,2H2,1H3,(H,10,11)
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n/an/a 3.10E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, inducible


(Homo sapiens (Human))		BDBM50304151
PNG
(4,5,6,7-tetrafluoro-3-perfluorophenyl-1H-indazole ...)
Show SMILES Fc1c(F)c(F)c(-c2n[nH]c3c(F)c(F)c(F)c(F)c23)c(F)c1F |(10.47,-19.5,;9.99,-20.96,;11.03,-22.11,;12.53,-21.79,;10.55,-23.57,;11.58,-24.72,;9.04,-23.88,;8.57,-25.35,;9.47,-26.59,;8.57,-27.84,;7.1,-27.36,;5.77,-28.14,;5.78,-29.68,;4.43,-27.37,;3.1,-28.14,;4.43,-25.83,;3.1,-25.06,;5.77,-25.06,;5.77,-23.52,;7.1,-25.82,;8.01,-22.75,;6.67,-21.98,;8.48,-21.29,;7.45,-20.15,)|
Show InChI InChI=1S/C13HF9N2/c14-3-1(4(15)7(18)9(20)6(3)17)12-2-5(16)8(19)10(21)11(22)13(2)24-23-12/h(H,23,24)
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PubMed
n/an/a 4.00E+5n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of NOS2

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50492294
PNG
(CHEMBL2397627)
Show SMILES COc1cc(N)c(C2=NN(CC2)C(=O)CCc2ccccc2)c(OC)c1OC |t:7|
Show InChI InChI=1S/C21H25N3O4/c1-26-17-13-15(22)19(21(28-3)20(17)27-2)16-11-12-24(23-16)18(25)10-9-14-7-5-4-6-8-14/h4-8,13H,9-12,22H2,1-3H3
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n/an/a 4.00E+5n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of recombinant nNOS (unknown origin) assessed as conversion of L-[3H]-arginine to L-[3H]-citrulline after 30 mins

Bioorg Med Chem 21: 4132-42 (2013)


Article DOI: 10.1016/j.bmc.2013.05.016
BindingDB Entry DOI: 10.7270/Q2CV4MPK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50492295
PNG
(CHEMBL2397625)
Show SMILES COc1cc(N)c(C2=NN(CC2)C(=O)c2ccccc2)c(OC)c1OC |t:7|
Show InChI InChI=1S/C19H21N3O4/c1-24-15-11-13(20)16(18(26-3)17(15)25-2)14-9-10-22(21-14)19(23)12-7-5-4-6-8-12/h4-8,11H,9-10,20H2,1-3H3
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n/an/a 5.30E+5n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of recombinant nNOS (unknown origin) assessed as conversion of L-[3H]-arginine to L-[3H]-citrulline after 30 mins

Bioorg Med Chem 21: 4132-42 (2013)


Article DOI: 10.1016/j.bmc.2013.05.016
BindingDB Entry DOI: 10.7270/Q2CV4MPK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50492296
PNG
(CHEMBL2397623)
Show SMILES COc1cc(N)c(cc1OC)C1=NN(CC1)C(=O)CCc1ccccc1 |t:12|
Show InChI InChI=1S/C20H23N3O3/c1-25-18-12-15(16(21)13-19(18)26-2)17-10-11-23(22-17)20(24)9-8-14-6-4-3-5-7-14/h3-7,12-13H,8-11,21H2,1-2H3
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n/an/a 8.80E+5n/an/an/an/an/an/a



Universidad de Granada

Curated by ChEMBL


Assay Description
Inhibition of recombinant nNOS (unknown origin) assessed as conversion of L-[3H]-arginine to L-[3H]-citrulline after 30 mins

Bioorg Med Chem 21: 4132-42 (2013)


Article DOI: 10.1016/j.bmc.2013.05.016
BindingDB Entry DOI: 10.7270/Q2CV4MPK
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Rattus norvegicus (rat))		BDBM50008990
PNG
(1,2-Dihydro-indazol-3-one | 1H-indazol-3-ol | CHEM...)
Show SMILES O=c1[nH][nH]c2ccccc12
Show InChI InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10)
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n/an/a>1.00E+6n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of nNOS in LPS-stimulated Wistar rat striata assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by liquid scintillati...

Eur J Med Chem 46: 1439-47 (2011)


Article DOI: 10.1016/j.ejmech.2011.01.027
BindingDB Entry DOI: 10.7270/Q2891659
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50304149
PNG
(1H-indazol-6-amine | CHEMBL594707 | cid_81423)
Show SMILES Nc1ccc2cn[nH]c2c1
Show InChI InChI=1S/C7H7N3/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,8H2,(H,9,10)
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Article
PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
Nitric oxide synthase, brain


(Homo sapiens (Human))		BDBM50008990
PNG
(1,2-Dihydro-indazol-3-one | 1H-indazol-3-ol | CHEM...)
Show SMILES O=c1[nH][nH]c2ccccc12
Show InChI InChI=1S/C7H6N2O/c10-7-5-3-1-2-4-6(5)8-9-7/h1-4H,(H2,8,9,10)
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PubMed
n/an/a>1.00E+6n/an/an/an/an/an/a



UNED

Curated by ChEMBL


Assay Description
Inhibition of recombinant NOS1 assessed as citrulline formation

Bioorg Med Chem 17: 6180-7 (2009)


Article DOI: 10.1016/j.bmc.2009.07.067
BindingDB Entry DOI: 10.7270/Q2ZG6SBD
More data for this
Ligand-Target Pair
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