ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

38584360

Analogs

38584418

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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)	6.07	14.55	-15.45	1	5	0	56	447.623	11	↓ MOL2 SDF SMILES Flexibase

38584363

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)	6.30	14.36	-16.06	1	5	0	56	468.041	11	↓ MOL2 SDF SMILES Flexibase

38584368

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)	5.28	13.7	-17.59	1	6	0	65	463.622	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.28	14	-41.6	2	6	1	67	464.63	12	↓ MOL2 SDF SMILES Flexibase

38584374

Analogs

38584396

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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)	6.66	15.83	-15.26	1	5	0	56	475.677	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.66	16.12	-39.22	2	5	1	57	476.685	12	↓ MOL2 SDF SMILES Flexibase

38584385

Analogs

38584389

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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)	7.00	16.48	-15.13	1	5	0	56	489.704	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.00	16.77	-39.03	2	5	1	57	490.712	13	↓ MOL2 SDF SMILES Flexibase

38584389

Analogs

38584385

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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)	7.00	16.48	-15.08	1	5	0	56	489.704	13	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.00	16.77	-39.07	2	5	1	57	490.712	13	↓ MOL2 SDF SMILES Flexibase

38584396

Analogs

38584374

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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)	7.33	16.49	-14.87	1	5	0	56	489.704	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.33	16.79	-39.12	2	5	1	57	490.712	12	↓ MOL2 SDF SMILES Flexibase

38584400

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)	7.09	16.49	-15.25	1	5	0	56	489.704	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.09	16.79	-39.34	2	5	1	57	490.712	12	↓ MOL2 SDF SMILES Flexibase

38584406

Analogs

40204895

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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)	6.50	15.22	-15.49	1	5	0	56	461.65	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.50	15.51	-39.67	2	5	1	57	462.658	11	↓ MOL2 SDF SMILES Flexibase

38584412

Analogs

38584454

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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)	6.09	14.48	-15.52	1	5	0	56	447.623	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	14.77	-39.68	2	5	1	57	448.631	11	↓ MOL2 SDF SMILES Flexibase

38584418

Analogs

38584360

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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)	6.47	15.23	-15.36	1	5	0	56	461.65	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.47	15.53	-38.73	2	5	1	57	462.658	11	↓ MOL2 SDF SMILES Flexibase

38584423

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)	6.50	15.22	-15.47	1	5	0	56	461.65	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.50	15.51	-39.47	2	5	1	57	462.658	11	↓ MOL2 SDF SMILES Flexibase

38584428

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)	6.12	14.48	-15.41	1	5	0	56	447.623	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.12	14.77	-39.55	2	5	1	57	448.631	11	↓ MOL2 SDF SMILES Flexibase

38584433

Analogs

13828280

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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)	5.73	13.08	-16.64	1	6	0	65	463.622	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.73	13.38	-40.9	2	6	1	67	464.63	12	↓ MOL2 SDF SMILES Flexibase

38584437

Analogs

38584445
40204902

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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)	6.58	15.24	-15.22	1	5	0	56	461.65	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.58	15.54	-39.38	2	5	1	57	462.658	12	↓ MOL2 SDF SMILES Flexibase

38584445

Analogs

40204902
38584437

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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)	7.38	16.12	-15.05	1	5	0	56	489.704	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	7.38	16.42	-39.24	2	5	1	57	490.712	12	↓ MOL2 SDF SMILES Flexibase

38584450

Analogs

40204937

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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)	6.72	14.91	-15.32	1	5	0	56	482.068	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.72	15.2	-40.49	2	5	1	57	483.076	11	↓ MOL2 SDF SMILES Flexibase

38584454

Analogs

38584412

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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)	6.50	15.13	-15.6	1	5	0	56	461.65	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.50	15.43	-39.81	2	5	1	57	462.658	11	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 593270
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 = 593270 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=593270&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": "593270"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results