ZINC 12

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	1.5	-53.42	3	4	1	57	165.22	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	1.22	-4.97	2	4	0	55	164.212	1	↓ MOL2 SDF SMILES Flexibase

52886652

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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	1.51	-53.17	3	4	1	57	165.22	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	1.22	-5.01	2	4	0	55	164.212	1	↓ MOL2 SDF SMILES Flexibase

62967464

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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)	1.13	4.5	-42.08	2	5	1	54	265.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	2.1	-6.16	1	5	0	52	264.373	4	↓ MOL2 SDF SMILES Flexibase

62967465

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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)	1.13	4.51	-41.87	2	5	1	54	265.381	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.13	2.11	-6.43	1	5	0	52	264.373	4	↓ MOL2 SDF SMILES Flexibase

62967490

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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)	1.88	5.54	-41.4	2	5	1	54	293.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.41	-5.77	1	5	0	52	292.427	6	↓ MOL2 SDF SMILES Flexibase

62967491

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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)	1.88	5.54	-40.99	2	5	1	54	293.435	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.88	3.46	-5.63	1	5	0	52	292.427	6	↓ MOL2 SDF SMILES Flexibase

62967512

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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)	2.37	8.43	-39.38	1	4	1	33	283.827	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6.04	-3.87	0	4	0	32	282.819	4	↓ MOL2 SDF SMILES Flexibase

62967513

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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)	2.37	8.4	-39.5	1	4	1	33	283.827	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	6	-4.01	0	4	0	32	282.819	4	↓ MOL2 SDF SMILES Flexibase

62967538

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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)	3.12	9.42	-39.25	1	4	1	33	311.881	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.3	-3.24	0	4	0	32	310.873	6	↓ MOL2 SDF SMILES Flexibase

62967539

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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)	3.12	9.48	-39	1	4	1	33	311.881	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	7.4	-3.18	0	4	0	32	310.873	6	↓ MOL2 SDF SMILES Flexibase

62971171

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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)	0.98	5.24	-107.06	4	5	2	61	265.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.84	-42.18	3	5	1	59	264.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.43	-4.24	2	5	0	58	263.389	4	↓ MOL2 SDF SMILES Flexibase

62971172

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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)	0.98	5.28	-104.77	4	5	2	61	265.405	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	4.88	-41.93	3	5	1	59	264.397	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	2.48	-4.53	2	5	0	58	263.389	4	↓ MOL2 SDF SMILES Flexibase

62971265

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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)	1.35	7.11	-101.52	3	5	2	50	279.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.25	-3.88	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.71	-36.73	2	5	1	49	278.424	5	↓ MOL2 SDF SMILES Flexibase

62971266

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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)	1.35	7.15	-99.26	3	5	2	50	279.432	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.35	3.31	-4.09	1	5	0	44	277.416	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	4.75	-38.44	2	5	1	49	278.424	5	↓ MOL2 SDF SMILES Flexibase

62971267

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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)	1.73	8.01	-96.99	3	5	2	50	293.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.22	-3.81	1	5	0	44	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.6	-35.91	2	5	1	49	292.451	6	↓ MOL2 SDF SMILES Flexibase

62971268

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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)	1.73	7.97	-95.22	3	5	2	50	293.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	4.2	-3.93	1	5	0	44	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	5.57	-37.5	2	5	1	49	292.451	6	↓ MOL2 SDF SMILES Flexibase

62971311

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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)	1.73	6.28	-102.27	4	5	2	61	293.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.78	-4.17	2	5	0	58	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.18	-44.22	3	5	1	60	292.451	6	↓ MOL2 SDF SMILES Flexibase

62971312

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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)	1.73	6.23	-100.22	4	5	2	61	293.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	3.8	-4.13	2	5	0	58	291.443	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	4.19	-43.89	3	5	1	60	292.451	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 31112
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 = 31112 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=31112&filter.purchasability=annotated

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<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": "31112"        

    });
</script>

ZINC 12

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