ZINC 12

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ZINC Item

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52815628

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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)	-0.12	3.57	-55.18	3	4	1	57	193.274	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	3.65	-90.41	4	4	2	58	194.282	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.12	3.73	-94.35	4	4	2	58	194.282	5	↓ MOL2 SDF SMILES Flexibase

52815708

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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)	0.26	6.02	-36.06	1	4	1	54	189.242	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	6.09	-39.29	1	4	1	54	189.242	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.26	5.92	-11.3	0	4	0	53	188.234	4	↓ MOL2 SDF SMILES Flexibase

52815729

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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)	-0.01	4.54	-11.65	2	4	0	55	222.317	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	4.65	-33.32	3	4	1	56	223.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	4.7	-37.19	3	4	1	56	223.325	5	↓ MOL2 SDF SMILES Flexibase

52815794

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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)	0.09	2.39	-9.95	3	6	0	88	221.264	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	2.52	-31.88	4	6	1	89	222.272	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.09	2.55	-35.82	4	6	1	89	222.272	5	↓ MOL2 SDF SMILES Flexibase

52815809

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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)	0.16	3.1	-47.36	4	5	1	81	206.273	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.21	-85.95	5	5	2	82	207.281	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.16	3.27	-89.72	5	5	2	82	207.281	5	↓ MOL2 SDF SMILES Flexibase

52831334

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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)	1.12	4.33	-7.43	1	3	0	38	163.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.5	-27.92	2	3	1	39	164.232	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.5	-31.64	2	3	1	39	164.232	2	↓ MOL2 SDF SMILES Flexibase

52831337

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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)	1.12	4.33	-7.43	1	3	0	38	163.224	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.5	-31.63	2	3	1	39	164.232	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.12	4.5	-27.93	2	3	1	39	164.232	2	↓ MOL2 SDF SMILES Flexibase

52831416

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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)	1.17	3.82	-7.61	1	3	0	38	149.197	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.99	-27.87	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4	-31.69	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase

52831418

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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)	1.17	3.68	-7.5	1	3	0	38	149.197	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.85	-31.54	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.86	-27.85	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase

52831420

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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)	1.17	3.68	-7.5	1	3	0	38	149.197	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.85	-31.56	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.86	-27.85	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase

52831422

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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)	1.17	3.82	-7.62	1	3	0	38	149.197	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	3.99	-27.91	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.17	4	-31.7	2	3	1	39	150.205	2	↓ MOL2 SDF SMILES Flexibase

52831488

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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)	-0.30	0.75	-97.56	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.23	-8.34	3	4	0	64	150.185	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.74	-92.63	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase

52831490

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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)	-0.30	0.52	-97.09	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.03	-7.49	3	4	0	64	150.185	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.52	-94.81	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase

52831492

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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)	-0.30	0.52	-97.07	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.02	-8	3	4	0	64	150.185	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.52	-94.8	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase

52831493

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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)	-0.30	0.75	-97.58	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.30	0.27	-8.65	3	4	0	64	150.185	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.30	0.74	-92.67	5	4	2	67	152.201	2	↓ MOL2 SDF SMILES Flexibase

52831725

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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)	0.17	2.37	-10.02	1	4	0	49	179.223	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.01	-28.14	2	4	1	50	180.231	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.54	-33.49	2	4	1	50	180.231	4	↓ MOL2 SDF SMILES Flexibase

37080323

Analogs

42452266
42796276
42796304
42796333
20545667

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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)	2.39	5.83	-7.44	0	3	0	29	197.669	3	↓ MOL2 SDF SMILES Flexibase

37081469

Analogs

42452266
42796276
20545667

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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)	2.02	5.03	-7.83	0	3	0	29	183.642	2	↓ MOL2 SDF SMILES Flexibase

37097678

Analogs

42452266
42796276
20545667

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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	6.6	-7.07	0	3	0	29	211.696	4	↓ MOL2 SDF SMILES Flexibase

42477994

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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)	0.29	1.36	-24.96	4	5	1	77	237.327	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.29	1.29	-9.92	3	5	0	75	236.319	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.29	1.4	-21.31	4	5	1	77	237.327	5	↓ MOL2 SDF SMILES Flexibase

42479557

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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)	-0.58	-0.03	-32.01	5	7	1	109	266.325	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.58	-0.62	-9.47	4	7	0	108	265.317	5	↓ MOL2 SDF SMILES Flexibase

42479659

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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)	-0.50	1.03	-29.95	5	6	1	100	250.326	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.50	0.39	-8.81	4	6	0	99	249.318	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.50	1.02	-91.5	6	6	2	102	251.334	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23610
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 = 23610 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23610&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": "23610"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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