ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41206532

Analogs

41206533

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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)	2.16	6.47	-42.96	2	1	1	17	194.323	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.17	-3.4	1	1	0	12	193.315	1	↓ MOL2 SDF SMILES Flexibase

41206533

Analogs

41206532

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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)	2.16	6.47	-42.98	2	1	1	17	194.323	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.16	5.15	-3.03	1	1	0	12	193.315	1	↓ MOL2 SDF SMILES Flexibase

41227447

Analogs

41227448

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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)	2.37	6.3	-44.94	2	1	1	17	214.741	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	5.01	-3.58	1	1	0	12	213.733	1	↓ MOL2 SDF SMILES Flexibase

41227448

Analogs

41227447

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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)	2.37	6.3	-44.94	2	1	1	17	214.741	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.37	4.99	-3.56	1	1	0	12	213.733	1	↓ MOL2 SDF SMILES Flexibase

41227450

Analogs

41227452

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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)	2.39	6.31	-45.86	2	1	1	17	214.741	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5.02	-3.01	1	1	0	12	213.733	1	↓ MOL2 SDF SMILES Flexibase

41227452

Analogs

41227450

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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)	2.39	6.31	-45.87	2	1	1	17	214.741	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.39	5	-2.86	1	1	0	12	213.733	1	↓ MOL2 SDF SMILES Flexibase

41243303

Analogs

41243306

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Popular Name: DNC010546 DNC010546

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.47	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	2100	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA_HUMAN	P21397	Monoamine Oxidase A, Human	9600	0.47	Binding ≤ 10μM
AOFA_RAT	P21396	Monoamine Oxidase A, Rat	2170	0.53	Binding ≤ 10μM
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	2100	0.53	Binding ≤ 10μM
AOFB_RAT	P19643	Monoamine Oxidase B, Rat	2170	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)	2.15	6.02	-45.38	2	2	1	26	224.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.72	-4.35	1	2	0	21	223.341	3	↓ MOL2 SDF SMILES Flexibase

41243306

Analogs

41243303

Draw Identity 99% 90% 80% 70%

Popular Name: DNC010546 DNC010546

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA-1-E	Monoamine Oxidase A (cluster #1 Of 8), Eukaryotic	Eukaryotes	9600	0.47	Binding ≤ 10μM
AOFB-1-E	Monoamine Oxidase B (cluster #1 Of 8), Eukaryotic	Eukaryotes	2100	0.53	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFA_HUMAN	P21397	Monoamine Oxidase A, Human	9600	0.47	Binding ≤ 10μM
AOFA_RAT	P21396	Monoamine Oxidase A, Rat	2170	0.53	Binding ≤ 10μM
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	2100	0.53	Binding ≤ 10μM
AOFB_RAT	P19643	Monoamine Oxidase B, Rat	2170	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)	2.15	6.02	-45.37	2	2	1	26	224.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.15	4.7	-4.16	1	2	0	21	223.341	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24565
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 24565 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24565&filter.purchasability=annotated

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', {
        "ring.id": "24565"        

    });
</script>

ZINC 12

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Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results