ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

58538325

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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)	3.73	17.66	-229.91	5	9	4	74	517.763	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	15.67	-138.42	4	9	3	73	516.755	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	17.37	-140.29	4	9	3	73	516.755	11	↓ MOL2 SDF SMILES Flexibase

58538486

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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)	3.86	17.69	-231.98	5	9	4	74	517.763	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	15.71	-140.48	4	9	3	73	516.755	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	17.4	-142.27	4	9	3	73	516.755	11	↓ MOL2 SDF SMILES Flexibase

58541589

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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)	2.93	12.33	-46.52	1	8	1	58	429.589	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	12.6	-86.68	2	8	2	60	430.597	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	12.5	-78.77	2	8	2	60	430.597	5	↓ MOL2 SDF SMILES Flexibase

58563557

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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)	2.53	13.9	-230.08	7	9	4	97	489.709	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	13.63	-147.25	6	9	3	96	488.701	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.53	11.62	-92.94	5	9	2	95	487.693	10	↓ MOL2 SDF SMILES Flexibase

58563818

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EHMT1-1-E	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	23	0.29	Binding ≤ 10μM
EHMT2-1-E	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.19	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
EHMT2_HUMAN	Q96KQ7	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human	9	0.30	Binding ≤ 1μM
EHMT1_HUMAN	Q9H9B1	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human	15	0.30	Binding ≤ 1μM
EHMT2_HUMAN	Q96KQ7	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 3, Human	6000	0.20	Binding ≤ 10μM
EHMT1_HUMAN	Q9H9B1	Histone-lysine N-methyltransferase, H3 Lysine-9 Specific 5, Human	15	0.30	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)	2.60	15.88	-224.46	5	10	4	83	519.735	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	13.89	-134.6	4	10	3	82	518.727	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	15.62	-138.76	4	10	3	82	518.727	11	↓ MOL2 SDF SMILES Flexibase

58568306

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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)	2.74	15.21	-233.66	5	10	4	77	532.778	11	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	14.93	-143.46	4	10	3	76	531.77	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	13.22	-139.33	4	10	3	76	531.77	11	↓ MOL2 SDF SMILES Flexibase

58568979

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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)	4.61	17.04	-160.85	4	8	3	70	487.713	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	16.75	-91.35	3	8	2	68	486.705	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.61	14.78	-47.73	2	8	1	67	485.697	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 188613
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 = 188613 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=188613&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": "188613"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results