ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37101287

Analogs

45654179
45654181
1621253
13472655

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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)	3.54	7.85	-44.2	2	3	1	29	256.373	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.54	8.2	-77.51	3	3	2	31	257.381	2	↓ MOL2 SDF SMILES Flexibase

37101290

Analogs

45654179
45654181
1621253
13472655

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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)	4.22	9.03	-41.91	2	3	1	29	284.427	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.22	9.37	-76.35	3	3	2	31	285.435	3	↓ MOL2 SDF SMILES Flexibase

37101291

Analogs

45654179
45654181
1621253
13472655

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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)	3.92	8.5	-43.14	2	3	1	29	270.4	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	8.85	-77.06	3	3	2	31	271.408	3	↓ MOL2 SDF SMILES Flexibase

37101294

Analogs

45654179
45654181
13472655

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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)	4.42	9.24	-43.95	2	3	1	29	284.427	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	9.59	-78.27	3	3	2	31	285.435	4	↓ MOL2 SDF SMILES Flexibase

37101423

Analogs

1621253
13472655

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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)	4.35	9.02	-42.11	2	3	1	29	284.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	9.37	-75.64	3	3	2	31	285.435	2	↓ MOL2 SDF SMILES Flexibase

37101424

Analogs

1621253
13472655

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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)	4.35	8.74	-43.06	2	3	1	29	284.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	9.09	-76.57	3	3	2	31	285.435	2	↓ MOL2 SDF SMILES Flexibase

37101425

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)	4.35	9.37	-43.17	2	3	1	29	284.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	9.71	-79.99	3	3	2	31	285.435	2	↓ MOL2 SDF SMILES Flexibase

37101426

Analogs

1621253
13472655

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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)	4.35	9.04	-42.87	2	3	1	29	284.427	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.35	9.39	-76.52	3	3	2	31	285.435	2	↓ MOL2 SDF SMILES Flexibase

37101511

Analogs

45654183
45654185
1591906
8581115

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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)	3.77	7.61	-47.19	2	3	1	29	276.791	2	↓ MOL2 SDF SMILES Flexibase

37101514

Analogs

45654183
45654185
1591906
8581115

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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)	4.45	8.8	-45.02	2	3	1	29	304.845	3	↓ MOL2 SDF SMILES Flexibase

37101515

Analogs

45654183
45654185
1591906
8581115

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)	4.15	8.27	-46.23	2	3	1	29	290.818	3	↓ MOL2 SDF SMILES Flexibase

37101518

Analogs

45654183
45654185
1591906
8581115

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)	4.65	9.01	-47.08	2	3	1	29	304.845	4	↓ MOL2 SDF SMILES Flexibase

37101674

Analogs

40776397
1591906
8581115

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)	4.58	8.79	-45.06	2	3	1	29	304.845	2	↓ MOL2 SDF SMILES Flexibase

37101675

Analogs

40776397
1591906
8581115

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)	4.58	9.14	-46.59	2	3	1	29	304.845	2	↓ MOL2 SDF SMILES Flexibase

37101676

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)	4.58	8.5	-46.02	2	3	1	29	304.845	2	↓ MOL2 SDF SMILES Flexibase

37101677

Analogs

40776397
1591906
8581115

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)	4.58	8.81	-45.91	2	3	1	29	304.845	2	↓ MOL2 SDF SMILES Flexibase

37197862

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)	2.50	5.99	-14.38	1	4	0	45	269.348	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.50	6.42	-37.9	2	4	1	46	270.356	2	↓ MOL2 SDF SMILES Flexibase

37197896

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)	3.30	8.21	-45.96	2	3	1	29	266.368	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	5.93	-7.85	1	3	0	28	265.36	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.35	-30.84	2	3	1	29	266.368	3	↓ MOL2 SDF SMILES Flexibase

37197902

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)	2.42	3.41	-14.82	3	5	0	71	270.336	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	3.83	-38.3	4	5	1	72	271.344	2	↓ MOL2 SDF SMILES Flexibase

37312697

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)	2.90	6.74	-12.72	1	4	0	45	283.375	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	7.08	-36.6	2	4	1	46	284.383	2	↓ MOL2 SDF SMILES Flexibase

37312718

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)	3.70	9.04	-45.26	2	3	1	29	280.395	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	6.76	-7.62	1	3	0	28	279.387	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.70	7.11	-30.21	2	3	1	29	280.395	3	↓ MOL2 SDF SMILES Flexibase

37312720

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)	2.82	4.24	-14.51	3	5	0	71	284.363	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	4.59	-37.72	4	5	1	72	285.371	2	↓ MOL2 SDF SMILES Flexibase

37312730

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)	3.13	6.6	-15.64	1	4	0	45	303.793	2	↓ MOL2 SDF SMILES Flexibase

37312751

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)	3.93	8.81	-48.48	2	3	1	29	300.813	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.93	6.53	-8.86	1	3	0	28	299.805	3	↓ MOL2 SDF SMILES Flexibase

37312753

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)	3.05	4.01	-16.07	3	5	0	71	304.781	2	↓ MOL2 SDF SMILES Flexibase

49554959

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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)	3.46	6.5	-41.92	4	4	1	55	285.415	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.46	6.98	-77.88	5	4	2	57	286.423	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 147662
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 = 147662 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=147662&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": "147662"        

    });
</script>

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