ZINC 12

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)	-1.15	-4.44	-11.69	7	8	0	136	241.251	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.15	-5.1	-20.07	7	8	0	136	241.251	2	↓ MOL2 SDF SMILES Flexibase

59097866

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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

22779407

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 1 More

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	80	0.50	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	90	0.49	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	180	0.47	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)	2.73	8.38	-39.13	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	8.03	-35.47	1	5	1	53	298.794	4	↓ MOL2 SDF SMILES Flexibase

24687750

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: LS-193262 LS-193262

Find On: PubMed — Wikipedia — Google

Vendors

Sigma Aldrich (Building Blocks)
- SML0178|SIGMA

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	120	0.39	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
NOS3-3-E	Nitric Oxide Synthase, Endothelial (cluster #3 Of 7), Eukaryotic	Eukaryotes	3500	0.31	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)	4.31	9.82	-28.79	4	3	1	50	370.929	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.18	9.36	-7.3	3	3	0	50	369.921	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.31	11.22	-52.4	4	3	1	52	370.929	8	↓ MOL2 SDF SMILES Flexibase

19939875

Analogs

6709

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

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	5600	0.41	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	800	0.47	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)	1.76	4.63	-8.47	0	5	0	48	268.7	2	↓ MOL2 SDF SMILES Flexibase

26726990

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Enamine
- Z730352922

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	4400	0.42	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	3500	0.42	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)	2.30	8.67	-42	1	4	1	40	285.776	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.30	6.32	-8.81	0	4	0	38	284.768	2	↓ MOL2 SDF SMILES Flexibase

28382613

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- CHM0293002
Chembo Pharma
- KB-69597

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	75	0.45	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)	3.45	8.84	-74.72	4	4	2	54	301.434	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.45	6.27	-7.86	2	4	0	51	299.418	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.45	8.74	-44.77	3	4	1	53	300.426	6	↓ MOL2 SDF SMILES Flexibase

1489460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC008172 DNC008172

Find On: PubMed — Wikipedia — Google

Vendors

Chembo Pharma
- KB-69602

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	100	0.35	Binding ≤ 10μM
NOS1-1-E	Nitric-oxide Synthase, Brain (cluster #1 Of 7), Eukaryotic	Eukaryotes	840	0.30	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	900	0.30	Binding ≤ 10μM
Z80120-1-O	DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other	Other	900	0.30	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)	0.10	-2.7	-41.18	4	7	1	109	383.382	1	↓ MOL2 SDF SMILES Flexibase

3870920

Analogs

39246631

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 21 More

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	1800	0.62	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	290	0.70	Binding ≤ 10μM
NOS3-2-E	Nitric Oxide Synthase, Endothelial (cluster #2 Of 7), Eukaryotic	Eukaryotes	2000	0.61	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)	2.47	4.41	-8.35	1	5	0	75	242.032	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	4.28	-39.17	0	5	-1	73	241.024	1	↓ MOL2 SDF SMILES Flexibase

14982113

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

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	2400	0.66	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	4000	0.63	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)	2.31	4.87	-24.63	3	2	1	40	163.244	0	↓ MOL2 SDF SMILES Flexibase

187248

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 2 More

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	4600	0.42	Binding ≤ 10μM
NOS2-4-E	Nitric Oxide Synthase, Inducible (cluster #4 Of 9), Eukaryotic	Eukaryotes	1500	0.45	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)	2.82	1.48	-38.48	1	4	1	39	267.736	2	↓ MOL2 SDF SMILES Flexibase

59926595

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014521 DNC014521

Find On: PubMed — Wikipedia — Google

Vendors

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	10000	0.54	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)	1.58	3.43	-33.02	3	3	1	47	179.243	4	↓ MOL2 SDF SMILES Flexibase

156633

Analogs

22172988
22173678
36373992

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 22 More

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	5000	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)	1.68	7.55	-7.81	0	2	0	18	172.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.68	8.02	-29.34	1	2	1	19	173.239	2	↓ MOL2 SDF SMILES Flexibase

13281814

Analogs

17022433
42899572
42899575
42906728
42906731

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014519 DNC014519

Find On: PubMed — Wikipedia — Google

Vendors

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	5000	0.53	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)	2.04	7.71	-7.09	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.18	-28.78	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

17022433

Analogs

42899572
42899575
42906728
42906731
42906769

Draw Identity 99% 90% 80% 70%

Popular Name: DNC014519 DNC014519

Find On: PubMed — Wikipedia — Google

Vendors

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	5000	0.53	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)	2.04	7.71	-7.12	0	2	0	18	186.258	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	8.17	-28.75	1	2	1	19	187.266	2	↓ MOL2 SDF SMILES Flexibase

26894532

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

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	6300	0.66	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)	1.64	2.43	-6.87	1	3	0	38	148.165	1	↓ MOL2 SDF SMILES Flexibase

4159137

Analogs

Draw Identity 99% 90% 80% 70%

Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

Find On: PubMed — Wikipedia — Google

Vendors

Vitas-M
- STK425077
eMolecules
- 207339420
Alinda
- IVK/9328915
Innovapharm
- STT-00303828
Otava
- 0109290072

And 4 More

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	850	0.35	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)	4.06	0.58	-22.96	1	4	0	59	323.392	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = NOS1-1-E
target.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 activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'NOS1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=NOS1-1-E&target.type=B10&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', {
        "target.name": "NOS1-1-E",        
        "target.type": "B10"        

    });
</script>