ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

13672555

Analogs

34626715
34626716

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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)	3.49	9.76	-52.68	0	2	-1	40	255.268	3	↓ MOL2 SDF SMILES Flexibase

37380787

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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)	3.56	10.41	-48.95	0	2	-1	40	237.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.36	-8.19	1	2	0	37	238.286	3	↓ MOL2 SDF SMILES Flexibase

37380789

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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)	3.56	10.64	-47.93	0	2	-1	40	237.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.65	-7.6	1	2	0	37	238.286	3	↓ MOL2 SDF SMILES Flexibase

37380792

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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)	3.56	10.65	-48.2	0	2	-1	40	237.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.65	-7.62	1	2	0	37	238.286	3	↓ MOL2 SDF SMILES Flexibase

37380795

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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)	3.56	10.35	-48.04	0	2	-1	40	237.278	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	8.36	-8.21	1	2	0	37	238.286	3	↓ MOL2 SDF SMILES Flexibase

37381504

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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)	3.22	7.49	-42.02	3	1	1	28	210.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.2	-3.55	2	1	0	26	209.292	2	↓ MOL2 SDF SMILES Flexibase

37381506

Analogs

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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)	3.22	7.33	-45.9	3	1	1	28	210.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.01	-3.78	2	1	0	26	209.292	2	↓ MOL2 SDF SMILES Flexibase

37381509

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A-1-E	Lysine-specific Histone Demethylase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.45	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
KDM1A_HUMAN	O60341	Lysine-specific Histone Demethylase 1, Human	6800	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)	3.22	7.33	-45.89	3	1	1	28	210.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.01	-4.11	2	1	0	26	209.292	2	↓ MOL2 SDF SMILES Flexibase

37381510

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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)	3.22	7.49	-42.02	3	1	1	28	210.3	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	7.18	-4.34	2	1	0	26	209.292	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27986
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 = 27986 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27986&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": "27986"        

    });
</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