ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41213448

Analogs

41213450
41213451
41213452
54587365
54587366

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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)	0.83	3.55	-46.7	3	3	1	46	206.265	2	↓ MOL2 SDF SMILES Flexibase

41213450

Analogs

41213451
41213452
54587365
54587366
54587368

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.83	3.81	-48.07	3	3	1	46	206.265	2	↓ MOL2 SDF SMILES Flexibase

41213451

Analogs

41213452
54587365
54587366
54587368
54587370

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)	0.83	3.81	-48.1	3	3	1	46	206.265	2	↓ MOL2 SDF SMILES Flexibase

41213452

Analogs

54587365
54587366
54587368
54587370
41213448

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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)	0.83	3.54	-46.68	3	3	1	46	206.265	2	↓ MOL2 SDF SMILES Flexibase

37381015

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)	2.21	6.81	-48.9	0	4	-1	59	298.112	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	4.76	-10.33	1	4	0	56	299.12	2	↓ MOL2 SDF SMILES Flexibase

37381018

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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)	2.21	7.05	-47.4	0	4	-1	59	298.112	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	5.05	-8.81	1	4	0	56	299.12	2	↓ MOL2 SDF SMILES Flexibase

37381021

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)	2.21	7.05	-47.62	0	4	-1	59	298.112	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	5.05	-8.79	1	4	0	56	299.12	2	↓ MOL2 SDF SMILES Flexibase

37381024

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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)	2.21	6.77	-47.6	0	4	-1	59	298.112	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	4.76	-10.33	1	4	0	56	299.12	2	↓ MOL2 SDF SMILES Flexibase

37381026

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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)	2.08	6.69	-49.05	0	4	-1	59	253.661	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.64	-10.45	1	4	0	56	254.669	2	↓ MOL2 SDF SMILES Flexibase

37381029

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)	2.08	6.93	-47.4	0	4	-1	59	253.661	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.93	-8.92	1	4	0	56	254.669	2	↓ MOL2 SDF SMILES Flexibase

37381032

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)	2.08	6.93	-47.61	0	4	-1	59	253.661	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.93	-8.93	1	4	0	56	254.669	2	↓ MOL2 SDF SMILES Flexibase

37381034

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)	2.08	6.65	-47.93	0	4	-1	59	253.661	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.08	4.64	-10.5	1	4	0	56	254.669	2	↓ MOL2 SDF SMILES Flexibase

37381732

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)	1.87	3.9	-43.39	3	3	1	46	271.134	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.61	-5.31	2	3	0	44	270.126	1	↓ MOL2 SDF SMILES Flexibase

37381735

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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)	1.87	3.74	-49.15	3	3	1	46	271.134	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.41	-5.16	2	3	0	44	270.126	1	↓ MOL2 SDF SMILES Flexibase

37381738

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)	1.87	3.74	-49.11	3	3	1	46	271.134	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.41	-5.49	2	3	0	44	270.126	1	↓ MOL2 SDF SMILES Flexibase

37381741

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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)	1.87	3.9	-43.42	3	3	1	46	271.134	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.59	-5.89	2	3	0	44	270.126	1	↓ MOL2 SDF SMILES Flexibase

37381744

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)	1.74	3.78	-43.69	3	3	1	46	226.683	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.49	-5.44	2	3	0	44	225.675	1	↓ MOL2 SDF SMILES Flexibase

37381747

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)	1.74	3.62	-49.28	3	3	1	46	226.683	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.29	-5.28	2	3	0	44	225.675	1	↓ MOL2 SDF SMILES Flexibase

37381750

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)	1.74	3.62	-49.33	3	3	1	46	226.683	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.29	-5.64	2	3	0	44	225.675	1	↓ MOL2 SDF SMILES Flexibase

37381753

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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)	1.74	3.78	-43.75	3	3	1	46	226.683	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	3.47	-5.96	2	3	0	44	225.675	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 76403
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 = 76403 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=76403&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": "76403"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results