ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53543352

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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)	1.51	2.83	-56.58	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	1.66	-10.66	1	4	0	55	261.387	5	↓ MOL2 SDF SMILES Flexibase

53543354

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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)	1.51	2.84	-56.78	2	4	1	60	262.395	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	1.7	-10.92	1	4	0	55	261.387	5	↓ MOL2 SDF SMILES Flexibase

53552075

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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)	1.28	3.44	-56.58	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.27	-10.52	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53552079

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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)	1.28	3.45	-56.88	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.28	2.31	-10.87	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53552503

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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)	2.25	4.29	-58.03	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	3.13	-10.15	1	4	0	55	289.441	6	↓ MOL2 SDF SMILES Flexibase

53552510

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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)	2.25	4.14	-57.04	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.99	-10.34	1	4	0	55	289.441	6	↓ MOL2 SDF SMILES Flexibase

53552514

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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)	2.25	4.14	-57.65	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.99	-10.4	1	4	0	55	289.441	6	↓ MOL2 SDF SMILES Flexibase

53552517

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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)	2.25	4.29	-58.42	2	4	1	60	290.449	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	3.13	-10.17	1	4	0	55	289.441	6	↓ MOL2 SDF SMILES Flexibase

53553162

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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)	1.75	3.65	-57.81	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.49	-10.26	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53553166

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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)	1.75	3.5	-56.8	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.33	-10.5	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53553170

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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)	1.75	3.5	-57.23	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.33	-10.47	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53553174

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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)	1.75	3.65	-57.87	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	2.48	-10.29	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53557549

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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)	3.26	5.59	-60.96	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	4.42	-9.85	1	4	0	55	317.495	6	↓ MOL2 SDF SMILES Flexibase

53557554

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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)	3.26	5.36	-59.28	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	4.2	-10.03	1	4	0	55	317.495	6	↓ MOL2 SDF SMILES Flexibase

53557558

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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)	3.26	5.16	-58.21	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	3.97	-10.25	1	4	0	55	317.495	6	↓ MOL2 SDF SMILES Flexibase

53557562

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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)	3.26	4.94	-58.31	2	4	1	60	318.503	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	3.75	-10.27	1	4	0	55	317.495	6	↓ MOL2 SDF SMILES Flexibase

53569163

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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)	1.51	3.44	-56.61	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	2.27	-10.54	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53569164

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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)	1.51	3.58	-57.6	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	2.41	-10.36	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53569165

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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)	1.51	3.58	-57.37	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	2.41	-10.42	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53569166

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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)	1.51	3.44	-56.75	2	4	1	60	276.422	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	2.27	-10.6	1	4	0	55	275.414	5	↓ MOL2 SDF SMILES Flexibase

53583977

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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)	2.17	4.32	-57.02	2	4	1	60	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.16	-10.51	1	4	0	55	303.468	5	↓ MOL2 SDF SMILES Flexibase

53583980

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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)	2.17	4.9	-59.44	2	4	1	60	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.74	-10.07	1	4	0	55	303.468	5	↓ MOL2 SDF SMILES Flexibase

53583984

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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)	2.17	4.25	-57.28	2	4	1	60	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.1	-10.51	1	4	0	55	303.468	5	↓ MOL2 SDF SMILES Flexibase

53583986

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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)	2.17	4.32	-57.17	2	4	1	60	304.476	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.17	3.16	-10.52	1	4	0	55	303.468	5	↓ MOL2 SDF SMILES Flexibase

70336823

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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)	0.74	1.83	-59.17	2	5	1	69	292.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.66	-12.4	1	5	0	65	291.413	6	↓ MOL2 SDF SMILES Flexibase

70336825

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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)	0.74	1.98	-61.12	2	5	1	69	292.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.81	-11.78	1	5	0	65	291.413	6	↓ MOL2 SDF SMILES Flexibase

70336827

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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)	0.74	1.98	-56.52	2	5	1	69	292.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.81	-11.38	1	5	0	65	291.413	6	↓ MOL2 SDF SMILES Flexibase

70336830

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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)	0.74	1.83	-58.99	2	5	1	69	292.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	0.66	-12.44	1	5	0	65	291.413	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 77617
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 = 77617 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=77617&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": "77617"        

    });
</script>

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