ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.32	Binding ≤ 10μM
AOC2-1-E	Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFA-2-E	Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	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)	3.29	7.41	-10.8	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

13819930

Analogs

4942480

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And 1 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.32	Binding ≤ 10μM
AOC2-1-E	Retina-specific Amine Oxidase, Copper Containing (cluster #1 Of 1), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOC3-2-E	Amine Oxidase, Copper Containing (cluster #2 Of 2), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFA-2-E	Monoamine Oxidase A (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	Binding ≤ 10μM
AOFB-2-E	Monoamine Oxidase B (cluster #2 Of 8), Eukaryotic	Eukaryotes	5500	0.33	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)	3.29	7.43	-10.56	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

8034829

Analogs

14951055

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Popular Name: Aminoguanidine Aminoguanidine

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And 14 More

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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

4942474

Analogs

11692697
23042545
23042546
23042560
23042561

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	5500	0.33	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)	3.26	7.16	-11.37	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

4942475

Analogs

11692697
23042545
23042546
23042560
23042561

Draw Identity 99% 90% 80% 70%

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Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-2-E	Diamine Oxidase (cluster #2 Of 4), Eukaryotic	Eukaryotes	5500	0.33	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)	3.26	7.19	-11.51	1	4	0	53	294.354	2	↓ MOL2 SDF SMILES Flexibase

13608478

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-1-E	Diamine Oxidase (cluster #1 Of 4), Eukaryotic	Eukaryotes	160	0.95	Binding ≤ 10μM
AMO-1-E	Amine Oxidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	710	0.86	Binding ≤ 10μM
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	8000	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)	-0.16	-0.24	-48.33	4	3	1	53	138.194	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.16	0.05	-97.36	5	3	2	54	139.202	2	↓ MOL2 SDF SMILES Flexibase

13608474

Analogs

Draw Identity 99% 90% 80% 70%

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And 8 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-1-E	Diamine Oxidase (cluster #1 Of 4), Eukaryotic	Eukaryotes	300	1.01	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)	-0.54	-1.19	-48.29	5	3	1	67	124.167	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.54	-0.91	-97.81	6	3	2	68	125.175	1	↓ MOL2 SDF SMILES Flexibase

13608489

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

UORSY BB Make-on-demand
- BBV-44248022

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-1-E	Diamine Oxidase (cluster #1 Of 4), 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)	0.20	1.41	-48.18	4	3	1	53	164.232	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.20	1.7	-99.94	5	3	2	54	165.24	3	↓ MOL2 SDF SMILES Flexibase

13608481

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

UORSY BB Make-on-demand
- BBV-44243636

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABP1-1-E	Diamine Oxidase (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	0.80	Binding ≤ 10μM
AMO-1-E	Amine Oxidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	9300	0.64	Binding ≤ 10μM
AOC3-1-E	Amine Oxidase, Copper Containing (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.73	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	0.57	-47.9	4	3	1	53	152.221	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.21	0.85	-97.77	5	3	2	54	153.229	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = ABP1_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 'ABP1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=ABP1_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": "ABP1_HUMAN"        

    });
</script>