ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36756867

Analogs

42826889
42826892
44820741
44820742

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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)	-0.02	2.75	-49.95	1	6	-1	91	249.246	4	↓ MOL2 SDF SMILES Flexibase

36756868

Analogs

42826889
42826892

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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)	-0.02	2.79	-49.95	1	6	-1	91	249.246	4	↓ MOL2 SDF SMILES Flexibase

36756941

Analogs

42826889
42826892
43428977
43428978
43428979

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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)	0.31	4.09	-47.98	1	6	-1	91	263.273	4	↓ MOL2 SDF SMILES Flexibase

36756942

Analogs

42826889
42826892
43428977
43428978
43428979

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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)	0.31	3.56	-50.14	1	6	-1	91	263.273	4	↓ MOL2 SDF SMILES Flexibase

36756943

Analogs

42826889
42826892
43428977
43428978
43428979

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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)	0.31	3.55	-49.96	1	6	-1	91	263.273	4	↓ MOL2 SDF SMILES Flexibase

36756944

Analogs

42826889
42826892
43428977
43428978
43428979

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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)	0.31	4.08	-48.36	1	6	-1	91	263.273	4	↓ MOL2 SDF SMILES Flexibase

69950553

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)	0.61	7.83	-46.37	1	5	1	47	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	5.61	-9.92	0	5	0	46	277.368	6	↓ MOL2 SDF SMILES Flexibase

69950554

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)	0.61	7.61	-35.56	1	5	1	47	278.376	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.61	5.09	-10.3	0	5	0	46	277.368	6	↓ MOL2 SDF SMILES Flexibase

48951458

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)	0.16	6.22	-46.01	0	6	-1	83	263.273	4	↓ MOL2 SDF SMILES Flexibase

48951460

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)	0.16	5.56	-43.53	0	6	-1	83	263.273	4	↓ MOL2 SDF SMILES Flexibase

48951462

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)	0.54	6.13	-44.93	0	6	-1	83	277.3	4	↓ MOL2 SDF SMILES Flexibase

48951464

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)	0.54	6.84	-47.66	0	6	-1	83	277.3	4	↓ MOL2 SDF SMILES Flexibase

48951466

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)	0.22	6.2	-49.07	0	6	-1	83	263.273	4	↓ MOL2 SDF SMILES Flexibase

48951468

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)	0.22	5.54	-48.43	0	6	-1	83	263.273	4	↓ MOL2 SDF SMILES Flexibase

48966209

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)	2.99	7.84	-8.93	0	4	0	42	303.189	4	↓ MOL2 SDF SMILES Flexibase

48966211

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)	2.99	7.24	-7.11	0	4	0	42	303.189	4	↓ MOL2 SDF SMILES Flexibase

48968903

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	7.55	-46.1	0	6	-1	83	277.3	5	↓ MOL2 SDF SMILES Flexibase

48968906

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	6.9	-43.57	0	6	-1	83	277.3	5	↓ MOL2 SDF SMILES Flexibase

48968909

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)	0.92	8.04	-46.11	0	6	-1	83	291.327	5	↓ MOL2 SDF SMILES Flexibase

48968912

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)	0.92	7.38	-43.41	0	6	-1	83	291.327	5	↓ MOL2 SDF SMILES Flexibase

42465636

Analogs

42821485
42821489
35238639
35238641
19965845

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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)	2.62	6.51	-9.31	0	4	0	42	289.162	3	↓ MOL2 SDF SMILES Flexibase

42465638

Analogs

42821485
42821489
35238639
35238641
19965845

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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)	2.62	5.92	-7.45	0	4	0	42	289.162	3	↓ MOL2 SDF SMILES Flexibase

42466411

Analogs

42425314
42425315
42425324

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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)	0.70	4.96	-58.54	0	5	-1	65	235.263	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.12	-31.31	1	5	0	67	236.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.96	-12.77	1	5	0	63	236.271	3	↓ MOL2 SDF SMILES Flexibase

42466413

Analogs

42425314
42425315
42425324

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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)	0.70	4.55	-53.95	0	5	-1	65	235.263	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	3.54	-10.69	1	5	0	63	236.271	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	2.48	-28.87	1	5	0	67	236.271	3	↓ MOL2 SDF SMILES Flexibase

42471131

Analogs

42425314
42425315
42425324

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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)	1.07	5.3	-12.47	1	5	0	63	250.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	4.1	-33.62	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	6.31	-58.78	0	5	-1	65	249.29	4	↓ MOL2 SDF SMILES Flexibase

42471134

Analogs

42425314
42425315
42425324

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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)	1.07	4.89	-10.41	1	5	0	63	250.298	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.07	3.45	-29.66	1	5	0	67	250.298	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	5.9	-54.29	0	5	-1	65	249.29	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 60314
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 = 60314 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=60314&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": "60314"        

    });
</script>

ZINC 12

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