ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

69699356

Analogs

42868770
42868773

Draw Identity 99% 90% 80% 70%

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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)	1.69	9.49	-89.76	2	5	2	42	338.521	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	5.53	-13.97	0	5	0	40	336.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	7.61	-37.08	1	5	1	41	337.513	5	↓ MOL2 SDF SMILES Flexibase

69699358

Analogs

42868770
42868773

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	1.69	9.42	-88.4	2	5	2	42	338.521	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.69	5.55	-13.78	0	5	0	40	336.505	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.69	7.53	-37.6	1	5	1	41	337.513	5	↓ MOL2 SDF SMILES Flexibase

69779160

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)	1.10	9.23	-89.39	2	5	2	42	338.521	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	4.9	-11.18	0	5	0	40	336.505	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	7.37	-39.04	1	5	1	41	337.513	4	↓ MOL2 SDF SMILES Flexibase

69779162

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)	1.10	9.44	-89.01	2	5	2	42	338.521	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	5.58	-13.99	0	5	0	40	336.505	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.10	7.59	-37.28	1	5	1	41	337.513	4	↓ MOL2 SDF SMILES Flexibase

69814161

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)	0.53	8.48	-89.36	2	5	2	42	324.494	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.14	-11.31	0	5	0	40	322.478	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	6.6	-39.36	1	5	1	41	323.486	3	↓ MOL2 SDF SMILES Flexibase

69814162

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)	0.53	8.68	-89.02	2	5	2	42	324.494	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.82	-14.15	0	5	0	40	322.478	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.53	6.84	-37.63	1	5	1	41	323.486	3	↓ MOL2 SDF SMILES Flexibase

69814173

Analogs

42868770
42868773

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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)	0.81	7.94	-88.62	2	5	2	42	310.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	4.08	-14.43	0	5	0	40	308.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	6.05	-36.72	1	5	1	41	309.459	3	↓ MOL2 SDF SMILES Flexibase

69814175

Analogs

42868770
42868773

Draw Identity 99% 90% 80% 70%

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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)	0.81	7.72	-88.61	2	5	2	42	310.467	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	3.36	-11.51	0	5	0	40	308.451	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.81	5.84	-39.23	1	5	1	41	309.459	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 404216
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 = 404216 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=404216&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": "404216"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results