ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	60	0.78	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	300	0.70	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	400	0.69	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.52	1.26	-72.12	6	5	1	105	206.291	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.65	0.87	-52.03	5	5	0	106	205.283	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.52	0.93	-52.68	5	5	0	104	205.283	7	↓ MOL2 SDF SMILES Flexibase

3951312

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1400W 1400W

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-3-E	Nitric-oxide Synthase, Brain (cluster #3 Of 7), Eukaryotic	Eukaryotes	7300	0.55	Binding ≤ 10μM
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	140	0.74	Binding ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	6100	0.56	Functional ≤ 10μM
Z80301-1-O	N9 (cluster #1 Of 2), Other	Other	6300	0.56	Functional ≤ 10μM
Z80418-1-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #1 Of 9), Other	Other	3780	0.58	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.71	2.16	-90.15	6	3	2	65	179.267	4	↓ MOL2 SDF SMILES Flexibase

6643273

Analogs

39293713

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	1000	0.93	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1000	0.93	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	1000	0.93	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.53	0.78	-5.41	2	3	0	48	124.143	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	1.08	-29.41	3	3	1	49	125.151	1	↓ MOL2 SDF SMILES Flexibase

3804505

Analogs

4556609

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Popular Name: L-nio L-nio

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	9000	0.59	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	2200	0.66	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	4000	0.63	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	810	0.71	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	1420	0.68	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.65	0.77	-74.95	6	5	1	105	174.224	6	↓ MOL2 SDF SMILES Flexibase

899824

Analogs

33799539
44608728

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Popular Name: Curcumin Curcumin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
MTSI-1-B	CpG DNA Methylase (cluster #1 Of 2), Bacterial	Bacteria	30	0.39	Binding ≤ 10μM
A4-1-E	Beta Amyloid A4 Protein (cluster #1 Of 5), Eukaryotic	Eukaryotes	800	0.32	Binding ≤ 10μM
CAH1-1-E	Carbonic Anhydrase I (cluster #1 Of 12), Eukaryotic	Eukaryotes	2410	0.29	Binding ≤ 10μM
CAH12-2-E	Carbonic Anhydrase XII (cluster #2 Of 9), Eukaryotic	Eukaryotes	3480	0.28	Binding ≤ 10μM
CAH13-1-E	Carbonic Anhydrase XIII (cluster #1 Of 7), Eukaryotic	Eukaryotes	6850	0.27	Binding ≤ 10μM
CAH15-4-E	Carbonic Anhydrase 15 (cluster #4 Of 6), Eukaryotic	Eukaryotes	5090	0.27	Binding ≤ 10μM
CAH2-1-E	Carbonic Anhydrase II (cluster #1 Of 15), Eukaryotic	Eukaryotes	380	0.33	Binding ≤ 10μM
CAH4-3-E	Carbonic Anhydrase IV (cluster #3 Of 16), Eukaryotic	Eukaryotes	4970	0.28	Binding ≤ 10μM
CAH5B-4-E	Carbonic Anhydrase VB (cluster #4 Of 9), Eukaryotic	Eukaryotes	9460	0.26	Binding ≤ 10μM
CAH6-8-E	Carbonic Anhydrase VI (cluster #8 Of 8), Eukaryotic	Eukaryotes	9940	0.26	Binding ≤ 10μM
CAH7-2-E	Carbonic Anhydrase VII (cluster #2 Of 8), Eukaryotic	Eukaryotes	9300	0.26	Binding ≤ 10μM
CAH9-3-E	Carbonic Anhydrase IX (cluster #3 Of 11), Eukaryotic	Eukaryotes	4050	0.28	Binding ≤ 10μM
DHB3-1-E	Estradiol 17-beta-dehydrogenase 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	9000	0.26	Binding ≤ 10μM
KPCE-5-E	Protein Kinase C Epsilon (cluster #5 Of 5), Eukaryotic	Eukaryotes	8810	0.26	Binding ≤ 10μM
LGUL-2-E	Glyoxalase I (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.26	Binding ≤ 10μM
LOX5-4-E	Arachidonate 5-lipoxygenase (cluster #4 Of 6), Eukaryotic	Eukaryotes	8000	0.26	Binding ≤ 10μM
MMP9-1-E	Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	8500	0.26	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	6000	0.27	Binding ≤ 10μM
PGH1-6-E	Cyclooxygenase-1 (cluster #6 Of 6), Eukaryotic	Eukaryotes	8800	0.26	Binding ≤ 10μM
Q8HY88-1-E	Potassium Channel Subfamily K Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	930	0.31	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4300	0.28	ADME/T ≤ 10μM
Z103192-1-O	Trypanosoma Evansi (cluster #1 Of 2), Other	Other	2000	0.30	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	4800	0.28	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	4210	0.28	Functional ≤ 10μM
Z50515-1-O	Human Herpesvirus 2 (cluster #1 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50518-1-O	Human Herpesvirus 4 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50600-2-O	Vaccinia Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50602-1-O	Human Herpesvirus 1 (cluster #1 Of 5), Other	Other	10	0.41	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	37	0.39	Functional ≤ 10μM
Z50651-2-O	Vesicular Stomatitis Virus (cluster #2 Of 2), Other	Other	10	0.41	Functional ≤ 10μM
Z50658-4-O	Human Immunodeficiency Virus 2 (cluster #4 Of 4), Other	Other	37	0.39	Functional ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	6810	0.27	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	5580	0.27	Functional ≤ 10μM
Z80244-4-O	MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other	Other	9700	0.26	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	7700	0.27	Functional ≤ 10μM
Z80418-2-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #2 Of 9), Other	Other	8300	0.26	Functional ≤ 10μM
Z80548-3-O	THP-1 (Acute Monocytic Leukemia Cells) (cluster #3 Of 5), Other	Other	1210	0.31	Functional ≤ 10μM
Z80612-1-O	2008 (Ovarian Carcinoma Cells) (cluster #1 Of 2), Other	Other	5000	0.27	Functional ≤ 10μM
Z81170-1-O	LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other	Other	8500	0.26	Functional ≤ 10μM
Z81186-1-O	LS174T (Colon Adencocarcinoma Cells) (cluster #1 Of 2), Other	Other	6500	0.27	Functional ≤ 10μM
Z81252-1-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #1 Of 11), Other	Other	7600	0.27	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 4), Other	Other	9000	0.26	ADME/T ≤ 10μM
Z80874-1-O	CEM (T-cell Leukemia) (cluster #1 Of 4), Other	Other	8700	0.26	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.30	7.14	-22.28	2	6	0	93	368.385	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	5.47	-58.07	2	6	-1	99	367.377	7	↓ MOL2 SDF SMILES Flexibase

1433065

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	4400	0.94	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.19	1.87	-29.91	4	2	1	52	113.184	1	↓ MOL2 SDF SMILES Flexibase

15987659

Analogs

19594743

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	690	0.54	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	1600	0.51	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	830	0.53	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	8000	0.45	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	680	0.54	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	2700	0.49	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	150	0.60	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.49	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-1.56	1.67	-17.55	5	9	0	149	233.228	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.56	1.66	-19.79	5	9	0	149	233.228	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	1.79	-39.25	4	9	-1	151	232.22	8	↓ MOL2 SDF SMILES Flexibase

1532525

Analogs

1532749

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Popular Name: L-Arginine L-Arginine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	7000	0.60	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.63	0.33	-74.97	8	6	1	131	175.212	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	10.11	-7.64	0	2	0	20	328.209	1	↓ MOL2 SDF SMILES Flexibase

5828966

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	140	1.37	Binding ≤ 10μM
NOS3-5-E	Nitric Oxide Synthase, Endothelial (cluster #5 Of 7), Eukaryotic	Eukaryotes	1260	1.18	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.21	0.71	-33.01	4	2	1	52	123.176	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.73	-5.21	3	2	0	50	122.168	3	↓ MOL2 SDF SMILES Flexibase

13746441

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC003572 DNC003572

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	3700	1.09	Binding ≤ 10μM
NOS2-2-E	Nitric Oxide Synthase, Inducible (cluster #2 Of 9), Eukaryotic	Eukaryotes	1800	1.15	Binding ≤ 10μM
NOS3-7-E	Nitric Oxide Synthase, Endothelial (cluster #7 Of 7), Eukaryotic	Eukaryotes	8200	1.02	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.12	-2.31	-28.02	3	3	1	47	101.129	0	↓ MOL2 SDF SMILES Flexibase

12946088

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	9600	1.17	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	4100	1.26	Binding ≤ 10μM
NOS3-7-E	Nitric Oxide Synthase, Endothelial (cluster #7 Of 7), Eukaryotic	Eukaryotes	4600	1.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.05	0.71	-27.28	3	2	1	40	85.13	0	↓ MOL2 SDF SMILES Flexibase

3804508

Analogs

4475245

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	6000	0.56	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5000	0.57	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	7900	0.55	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	1600	0.62	Functional ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	130	0.74	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.61	Functional ≤ 10μM
Z80120-5-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other	Other	2800	0.60	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.15	1.54	-74.91	6	5	1	105	188.251	7	↓ MOL2 SDF SMILES Flexibase

19670935

Analogs

42899740
42899743
42903028
42903031
42903034

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	1900	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.07	-45.28	3	2	1	37	283.178	4	↓ MOL2 SDF SMILES Flexibase

19670937

Analogs

42899740
42899743
42903028
42903031
42903034

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	1900	0.44	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.66	7.1	-44.96	3	2	1	37	283.178	4	↓ MOL2 SDF SMILES Flexibase

2141063

Analogs

34958033
36771802
36791903

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 9), Eukaryotic	Eukaryotes	790	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	-0.52	-28.03	2	2	1	26	199.277	3	↓ MOL2 SDF SMILES Flexibase

1433057

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	790	1.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.27	0.78	-28.89	4	2	1	52	85.13	1	↓ MOL2 SDF SMILES Flexibase

1433060

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	380	1.28	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.45	1.3	-29.37	4	2	1	52	99.157	1	↓ MOL2 SDF SMILES Flexibase

1444929

Analogs

4204116

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	8900	0.88	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.22	-0.41	-30.48	4	3	1	61	115.156	1	↓ MOL2 SDF SMILES Flexibase

4204116

Analogs

1444929

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And 5 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	8900	0.88	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.22	-0.42	-30.45	4	3	1	61	115.156	1	↓ MOL2 SDF SMILES Flexibase

71294691

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	5300	0.92	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	1.62	-30.24	4	2	1	52	131.224	1	↓ MOL2 SDF SMILES Flexibase

71294692

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	5300	0.92	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.32	1.63	-30.18	4	2	1	52	131.224	1	↓ MOL2 SDF SMILES Flexibase

71280869

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	700	1.08	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	9400	0.88	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.42	-1.51	-28.28	5	3	1	64	114.172	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	-0.41	-103.4	6	3	2	68	115.18	1	↓ MOL2 SDF SMILES Flexibase

71294766

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	630	1.09	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.42	-1.78	-30.48	5	3	1	64	114.172	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.42	-0.41	-103.66	6	3	2	68	115.18	1	↓ MOL2 SDF SMILES Flexibase

59097866

Analogs

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Chembo Pharma
- KB-78016

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic	Eukaryotes	300	0.34	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	91	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	9.12	-18.56	1	6	0	76	367.359	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	7.17	-56.87	0	6	-1	80	366.351	3	↓ MOL2 SDF SMILES Flexibase

1529776

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: L-NMMA L-NMMA

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	4300	0.58	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	860	0.65	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	4200	0.58	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 3), Eukaryotic	Eukaryotes	100	0.75	Functional ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 3), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
NOS3-1-E	Nitric-oxide Synthase, Endothelial (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.70	Functional ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	3000	0.59	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.26	1.39	-72.47	7	6	1	117	189.239	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.62	17.49	-47.16	0	0	-1	0	421.61	5	↓ MOL2 SDF SMILES Flexibase

28371962

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005029 DNC005029

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Vendors

Chemstep
- 13611

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	610	0.97	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	930	0.94	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.37	-28.92	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28371968

Analogs

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Popular Name: DNC005029 DNC005029

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Chemstep
- 13611

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	610	0.97	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	930	0.94	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.54	-28.91	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28371976

Analogs

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Popular Name: DNC005029 DNC005029

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Chemstep
- 13611

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	610	0.97	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	930	0.94	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.43	-28.81	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

28371982

Analogs

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Popular Name: DNC005029 DNC005029

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Chemstep
- 13611

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	610	0.97	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	930	0.94	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.50	2.33	-28.92	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

13781172

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	2.84	-28.83	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190938

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	2.73	-28.82	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190942

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	2.84	-28.8	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

27190953

Analogs

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Popular Name: DNC005032 DNC005032

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Chemstep
- 13663

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	170	1.05	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	1600	0.90	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	2.72	-28.86	3	2	1	40	127.211	1	↓ MOL2 SDF SMILES Flexibase

13781173

Analogs

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Popular Name: DNC005033 DNC005033

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Chemstep
- 74844

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	390	0.90	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.76	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	3.6	-29.3	3	2	1	40	141.238	2	↓ MOL2 SDF SMILES Flexibase

27196927

Analogs

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Popular Name: DNC005033 DNC005033

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Chemstep
- 74844

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	390	0.90	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.76	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	3.52	-29.34	3	2	1	40	141.238	2	↓ MOL2 SDF SMILES Flexibase

27196931

Analogs

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Popular Name: DNC005033 DNC005033

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Chemstep
- 74844

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	390	0.90	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.76	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	3.6	-29.3	3	2	1	40	141.238	2	↓ MOL2 SDF SMILES Flexibase

27196940

Analogs

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Popular Name: DNC005033 DNC005033

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Chemstep
- 74844

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	390	0.90	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	300	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3500	0.76	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.95	3.52	-29.34	3	2	1	40	141.238	2	↓ MOL2 SDF SMILES Flexibase

28392681

Analogs

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Popular Name: DNC005168 DNC005168

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Vendors

Chemstep
- 13991

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	2800	0.97	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	1200	1.04	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.30	1.75	-31.66	3	2	1	40	131.224	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.35	1.62	-13.72	3	2	0	40	130.216	0	↓ MOL2 SDF SMILES Flexibase

28476631

Analogs

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Vendors

Chembo Pharma
- KB-70819

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	31	0.96	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	9	1.02	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	470	0.81	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.79	3.74	-29.29	3	2	1	40	153.249	0	↓ MOL2 SDF SMILES Flexibase

13952160

Analogs

4798508

Draw Identity 99% 90% 80% 70%

Popular Name: 2-Aminopyridine 2-Aminopyridine

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And 61 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	8700	1.01	Binding ≤ 10μM
NOS2-8-E	Nitric Oxide Synthase, Inducible (cluster #8 Of 9), Eukaryotic	Eukaryotes	1900	1.14	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2800	1.11	Binding ≤ 10μM
P4K2A-1-E	PI4-kinase Type II (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
P4K2B-1-E	PI4-kinase Type II Beta (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KA-1-E	PI4-kinase Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM
PI4KB-2-E	PI4-kinase Beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	7100	1.03	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.52	1.48	-4.52	2	2	0	39	94.117	0	↓ MOL2 SDF SMILES Flexibase

8034829

Analogs

14951055

Draw Identity 99% 90% 80% 70%

Popular Name: Aminoguanidine Aminoguanidine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-3-E	Diamine Oxidase (cluster #3 Of 4), Eukaryotic	Eukaryotes	140	1.92	Binding ≤ 10μM
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	5900	1.46	Binding ≤ 10μM
NOS2-6-E	Nitric Oxide Synthase, Inducible (cluster #6 Of 9), Eukaryotic	Eukaryotes	3900	1.51	Binding ≤ 10μM
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	1.46	Functional ≤ 10μM
NOS2-3-E	Nitric Oxide Synthase, Inducible (cluster #3 Of 3), Eukaryotic	Eukaryotes	4500	1.50	Functional ≤ 10μM
Z80418-8-O	RAW264.7 (Monocytic-macrophage Leukemia Cells) (cluster #8 Of 9), Other	Other	50	2.04	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.27	-7.4	-28.95	7	4	1	89	75.095	1	↓ MOL2 SDF SMILES Flexibase

19796052

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: H-Arg(NO2)-OH H-Arg(NO2)-OH

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	80	0.66	Binding ≤ 10μM
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	500	0.59	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5500	0.49	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	7600	0.48	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	320	0.61	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	500	0.59	Binding ≤ 10μM
Z50597-6-O	Rattus Norvegicus (cluster #6 Of 12), Other	Other	3000	0.52	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.63	1.9	-54.25	6	9	0	164	219.201	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.57	-53.16	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-3.63	1.57	-48.12	5	9	-1	162	218.193	7	↓ MOL2 SDF SMILES Flexibase

13454194

Analogs

34223952
39262116

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-5-E	Nitric-oxide Synthase, Brain (cluster #5 Of 7), Eukaryotic	Eukaryotes	800	0.71	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	5800	0.61	Binding ≤ 10μM
NOS3-6-E	Nitric Oxide Synthase, Endothelial (cluster #6 Of 7), Eukaryotic	Eukaryotes	2500	0.65	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.54	3.93	-11.35	1	5	0	75	163.136	1	↓ MOL2 SDF SMILES Flexibase

1530298

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	5100	0.57	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-3.57	-0.69	-75.76	8	7	1	138	191.211	7	↓ MOL2 SDF SMILES Flexibase

13776735

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

ChemMol
- 96704756

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	400	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	500	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	1.09	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	2.17	-28.15	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776737

Analogs

Draw Identity 99% 90% 80% 70%

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ChemMol
- 96704756

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	400	1.12	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	500	1.10	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	600	1.09	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.89	2.18	-28.17	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776730

Analogs

Draw Identity 99% 90% 80% 70%

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ChemMol
- 96704726

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	700	1.08	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	6000	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3000	0.97	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	2.09	-28.21	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

13776732

Analogs

Draw Identity 99% 90% 80% 70%

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ChemMol
- 96704726

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	700	1.08	Binding ≤ 10μM
NOS2-1-E	Nitric Oxide Synthase, Inducible (cluster #1 Of 9), Eukaryotic	Eukaryotes	6000	0.91	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	3000	0.97	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.80	2.1	-28.22	3	2	1	40	113.184	0	↓ MOL2 SDF SMILES Flexibase

2141055

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-4-E	Nitric-oxide Synthase, Brain (cluster #4 Of 7), Eukaryotic	Eukaryotes	240	1.32	Binding ≤ 10μM
NOS2-9-E	Nitric Oxide Synthase, Inducible (cluster #9 Of 9), Eukaryotic	Eukaryotes	300	1.30	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	630	1.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.68	1.28	-28.03	3	2	1	38	99.157	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = NOS2_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NOS2\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=NOS2_HUMAN&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "annotation.name": "NOS2_HUMAN"        

    });
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