ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35370890

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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)	3.34	7.58	-13.96	2	5	0	57	409.505	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.87	-49.51	3	5	1	59	410.513	8	↓ MOL2 SDF SMILES Flexibase

35370891

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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)	3.34	7.58	-14	2	5	0	57	409.505	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.34	9.87	-49.54	3	5	1	59	410.513	8	↓ MOL2 SDF SMILES Flexibase

35371037

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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)	3.22	6.1	-15.06	2	7	0	76	451.567	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.37	-49.47	3	7	1	77	452.575	10	↓ MOL2 SDF SMILES Flexibase

35371038

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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)	3.22	6.1	-15.12	2	7	0	76	451.567	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	8.38	-49.46	3	7	1	77	452.575	10	↓ MOL2 SDF SMILES Flexibase

35371142

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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)	3.60	8.18	-13.54	2	5	0	57	405.542	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.46	-48.3	3	5	1	59	406.55	8	↓ MOL2 SDF SMILES Flexibase

35371143

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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)	3.60	8.18	-13.52	2	5	0	57	405.542	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	10.46	-48.41	3	5	1	59	406.55	8	↓ MOL2 SDF SMILES Flexibase

35371242

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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)	3.83	8.04	-14.97	2	5	0	57	425.96	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.32	-50.17	3	5	1	59	426.968	8	↓ MOL2 SDF SMILES Flexibase

35371243

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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)	3.83	8.04	-14.98	2	5	0	57	425.96	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	10.32	-50.17	3	5	1	59	426.968	8	↓ MOL2 SDF SMILES Flexibase

35371270

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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)	4.21	9	-13.78	2	5	0	57	437.559	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	11.27	-49.36	3	5	1	59	438.567	9	↓ MOL2 SDF SMILES Flexibase

35371271

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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)	4.21	8.99	-13.85	2	5	0	57	437.559	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	11.27	-49.36	3	5	1	59	438.567	9	↓ MOL2 SDF SMILES Flexibase

35371332

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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)	4.08	7.54	-15.61	2	7	0	76	479.621	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	9.81	-49.99	3	7	1	77	480.629	11	↓ MOL2 SDF SMILES Flexibase

35371333

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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)	4.08	7.53	-15.57	2	7	0	76	479.621	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	9.81	-50.01	3	7	1	77	480.629	11	↓ MOL2 SDF SMILES Flexibase

35371418

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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)	4.04	8.93	-13.29	2	5	0	57	419.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	11.2	-48.19	3	5	1	59	420.577	9	↓ MOL2 SDF SMILES Flexibase

35371419

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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)	4.04	8.93	-13.33	2	5	0	57	419.569	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	11.2	-48.19	3	5	1	59	420.577	9	↓ MOL2 SDF SMILES Flexibase

35371536

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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)	3.41	9.31	-14.04	1	5	0	47	423.532	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	11.58	-49.51	2	5	1	48	424.54	8	↓ MOL2 SDF SMILES Flexibase

35371537

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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)	3.41	9.31	-13.99	1	5	0	47	423.532	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.41	11.59	-49.48	2	5	1	48	424.54	8	↓ MOL2 SDF SMILES Flexibase

35371762

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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)	3.67	9.9	-13.63	1	5	0	47	419.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.18	-48.53	2	5	1	48	420.577	8	↓ MOL2 SDF SMILES Flexibase

35371763

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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)	3.67	9.91	-13.63	1	5	0	47	419.569	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.67	12.18	-48.42	2	5	1	48	420.577	8	↓ MOL2 SDF SMILES Flexibase

35371802

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35891658
35891660

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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)	3.24	9.24	-13.67	1	5	0	47	405.542	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	11.51	-48.49	2	5	1	48	406.55	8	↓ MOL2 SDF SMILES Flexibase

35371803

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35891658
35891660

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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)	3.24	9.24	-13.56	1	5	0	47	405.542	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.24	11.52	-48.51	2	5	1	48	406.55	8	↓ MOL2 SDF SMILES Flexibase

35893091

Analogs

35893094
33727607
33727608

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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)	4.88	9.83	-13	2	5	0	57	447.623	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	12.1	-47.72	3	5	1	59	448.631	9	↓ MOL2 SDF SMILES Flexibase

35893094

Analogs

35893091
33727607
33727608

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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)	4.88	9.82	-13.05	2	5	0	57	447.623	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.88	12.09	-47.81	3	5	1	59	448.631	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16773
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 = 16773 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16773&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": "16773"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results