ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-6-E	Monoamine Oxidase A (cluster #6 Of 8), Eukaryotic	Eukaryotes	7720	0.48	Binding ≤ 10μM
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	7240	0.48	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	5.79	-3.87	2	2	0	35	219.671	2	↓ MOL2 SDF SMILES Flexibase

360347

Analogs

33719654

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	5850	0.41	Binding ≤ 10μM
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	2490	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)	3.19	-0.78	-7.45	1	4	0	59	239.23	2	↓ MOL2 SDF SMILES Flexibase

41732

Analogs

1952307
1952310
17042171
32120150
32206626

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	532	0.49	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)	4.12	0.48	-10.18	1	2	0	29	257.72	3	↓ MOL2 SDF SMILES Flexibase

72118328

Analogs

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Vendors

Otava (Virtual)
- 6858629

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	32	0.55	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)	3.64	5.38	-11.77	2	3	0	49	273.719	3	↓ MOL2 SDF SMILES Flexibase

72118329

Analogs

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Vendors

Otava (Virtual)
- 6858530

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	26	0.56	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)	3.77	5.49	-11.7	2	3	0	49	318.17	3	↓ MOL2 SDF SMILES Flexibase

31546870

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	90	0.49	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)	3.85	8.6	-16.98	1	3	0	53	282.73	3	↓ MOL2 SDF SMILES Flexibase

14427535

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS000920052

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	407	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)	3.88	8.61	-13.46	1	3	0	53	282.73	3	↓ MOL2 SDF SMILES Flexibase

3897185

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	160	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)	4.43	0.92	-9.52	1	2	0	37	258.704	3	↓ MOL2 SDF SMILES Flexibase

160496

Analogs

163464
14488535

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	6700	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)	2.24	1.02	-8.49	1	4	0	55	222.24	5	↓ MOL2 SDF SMILES Flexibase

4955172

Analogs

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Vendors

Vitas-M
- STK888336
eMolecules
- 206986572
IBScreen
- STOCK3S-25663
Innovapharm
- STT-00014638
Life Chemicals
- F3139-0194

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	4	0.59	Binding ≤ 10μM
Z80186-2-O	K562 (Erythroleukemia Cells) (cluster #2 Of 11), Other	Other	9700	0.35	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)	4.46	0.96	-10.71	1	3	0	46	288.73	4	↓ MOL2 SDF SMILES Flexibase

12951848

Analogs

4726312

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	54	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)	4.55	9.06	-8.6	0	2	0	26	272.731	4	↓ MOL2 SDF SMILES Flexibase

15221310

Analogs

17111359
5073141

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	450	0.34	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)	5.52	11.83	-10.88	0	3	0	36	344.41	7	↓ MOL2 SDF SMILES Flexibase

164619

Analogs

5701053

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	8900	0.71	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	-1.24	-6.58	2	3	0	50	140.138	1	↓ MOL2 SDF SMILES Flexibase

4280704

Analogs

31494871

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	31	0.58	Binding ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	6910	0.40	Functional ≤ 10μM
Z80193-1-O	L1210 (Lymphocytic Leukemia Cells) (cluster #1 Of 12), Other	Other	9070	0.39	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3670	0.42	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)	4.01	0.17	-8.69	1	2	0	37	258.704	3	↓ MOL2 SDF SMILES Flexibase

26179844

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	5000	0.62	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)	1.35	3.17	-43.08	3	2	1	37	186.662	4	↓ MOL2 SDF SMILES Flexibase

1529772

Analogs

5368587
5945454
13536861

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Popular Name: Piperine Piperine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	3190	0.37	Binding ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	7360	0.34	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)	3.33	7.98	-12.07	0	4	0	39	285.343	3	↓ MOL2 SDF SMILES Flexibase

18847046

Analogs

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Popular Name: Harmine Harmine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7790	0.45	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9340	0.44	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1480	0.51	Binding ≤ 10μM
5HT7R-2-E	Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5500	0.46	Binding ≤ 10μM
ADA2A-4-E	Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2540	0.49	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1130	0.52	Binding ≤ 10μM
ADA2C-4-E	Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	810	0.53	Binding ≤ 10μM
AOFA-4-E	Monoamine Oxidase A (cluster #4 Of 8), Eukaryotic	Eukaryotes	5	0.73	Binding ≤ 10μM
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	49	0.64	Binding ≤ 10μM
DYR1A-1-E	Dual Specificity Tyrosine-phosphorylation-regulated Kinase 1A (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.62	Binding ≤ 10μM
DYRK2-1-E	Dual-specificity Tyrosine-phosphorylation Regulated Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	900	0.53	Binding ≤ 10μM
DYRK3-1-E	Dual-specificity Tyrosine-phosphorylation Regulated Kinase 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	800	0.53	Binding ≤ 10μM
KC1D-1-E	Casein Kinase I Delta (cluster #1 Of 1), Eukaryotic	Eukaryotes	1500	0.51	Binding ≤ 10μM
NISCH-3-E	Nischarin (cluster #3 Of 4), Eukaryotic	Eukaryotes	49	0.64	Binding ≤ 10μM
PIM3-1-E	Serine/threonine-protein Kinase PIM3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4300	0.47	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	3260	0.48	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	50	0.64	Functional ≤ 10μM
Z50607-3-O	Human Immunodeficiency Virus 1 (cluster #3 Of 10), Other	Other	520	0.55	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)	2.63	5.25	-32.65	2	3	1	39	213.26	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.83	-7.3	1	3	0	38	212.252	1	↓ MOL2 SDF SMILES Flexibase

22200090

Analogs

1532322

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-5-E	Monoamine Oxidase A (cluster #5 Of 8), Eukaryotic	Eukaryotes	54	0.60	Binding ≤ 10μM
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	680	0.51	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)	3.74	6.76	-5.74	0	2	0	12	272.175	6	↓ MOL2 SDF SMILES Flexibase

119304

Analogs

31897225
34626505

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-6-E	Monoamine Oxidase B (cluster #6 Of 8), Eukaryotic	Eukaryotes	5510	0.49	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)	2.67	5.64	-5.02	2	2	0	35	199.253	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = AOFB-6-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 'AOFB-6-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=AOFB-6-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": "AOFB-6-E",        
        "target.type": "B10"        

    });
</script>