ZINC 12

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ZINC Item

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48948469

Analogs

42464498
42464500
42464525
42464527
42464743

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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)	1.21	7.46	-38.69	1	6	0	72	267.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	7.32	-50.22	0	6	-1	70	266.321	4	↓ MOL2 SDF SMILES Flexibase

48948471

Analogs

42464498
42464500
42464525
42464527
42464743

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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)	1.21	7.54	-38.32	1	6	0	72	267.329	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.21	7.41	-53.24	0	6	-1	70	266.321	4	↓ MOL2 SDF SMILES Flexibase

48949622

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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)	1.20	6.29	-40.63	2	5	1	47	267.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.83	-4.41	1	5	0	42	266.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.96	-24.93	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

48949624

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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)	1.20	6.39	-39.94	2	5	1	47	267.397	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	4.9	-6	1	5	0	42	266.389	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.04	-23.66	2	5	1	44	267.397	5	↓ MOL2 SDF SMILES Flexibase

48949626

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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)	1.58	6.99	-38.28	2	5	1	47	281.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	5.59	-4.37	1	5	0	42	280.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	5.73	-25.18	2	5	1	44	281.424	6	↓ MOL2 SDF SMILES Flexibase

48949628

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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)	1.58	7.37	-39.31	2	5	1	47	281.424	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	5.98	-5.61	1	5	0	42	280.416	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.58	6.11	-23.13	2	5	1	44	281.424	6	↓ MOL2 SDF SMILES Flexibase

48949630

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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)	2.08	7.74	-39.07	2	5	1	47	295.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.36	-4.23	1	5	0	42	294.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	7.87	-94.8	3	5	2	48	296.459	7	↓ MOL2 SDF SMILES Flexibase

48949632

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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)	2.08	8.12	-39.96	2	5	1	47	295.451	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.08	6.74	-5.55	1	5	0	42	294.443	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.08	8.25	-92.63	3	5	2	48	296.459	7	↓ MOL2 SDF SMILES Flexibase

48949634

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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)	1.87	7.67	-37.83	2	5	1	47	295.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.44	-4.01	1	5	0	42	294.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.6	-24.97	2	5	1	44	295.451	6	↓ MOL2 SDF SMILES Flexibase

48949636

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)	1.87	7.77	-37.13	2	5	1	47	295.451	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.52	-5.55	1	5	0	42	294.443	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	6.67	-23.61	2	5	1	44	295.451	6	↓ MOL2 SDF SMILES Flexibase

48949754

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)	1.43	6.83	-61.79	1	6	0	72	293.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	6.71	-58.21	0	6	-1	70	292.359	5	↓ MOL2 SDF SMILES Flexibase

48949756

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)	1.43	6.89	-55.95	1	6	0	72	293.367	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.43	6.77	-55.03	0	6	-1	70	292.359	5	↓ MOL2 SDF SMILES Flexibase

42463825

Analogs

36769212
36769213

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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)	1.13	4.43	-24.72	3	5	1	58	239.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.31	-4.98	2	5	0	56	238.335	3	↓ MOL2 SDF SMILES Flexibase

42463826

Analogs

36769212
36769213

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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)	1.13	4.83	-23.45	3	5	1	58	239.343	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.13	4.63	-6.35	2	5	0	56	238.335	3	↓ MOL2 SDF SMILES Flexibase

42464498

Analogs

48948469
48948471
36770182
36770183

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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)	1.43	6.23	-7.48	0	5	0	47	251.33	4	↓ MOL2 SDF SMILES Flexibase

42464500

Analogs

48948469
48948471
36770182
36770183

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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)	1.43	6.42	-9.68	0	5	0	47	251.33	4	↓ MOL2 SDF SMILES Flexibase

42464743

Analogs

48948469
48948471
36770327
36770328

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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)	0.98	3.84	-25.63	2	5	1	52	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.7	-6.82	1	5	0	51	253.346	4	↓ MOL2 SDF SMILES Flexibase

42464745

Analogs

48948469
48948471
36770327
36770328

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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)	0.98	3.91	-24.95	2	5	1	52	254.354	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.98	3.78	-9	1	5	0	51	253.346	4	↓ MOL2 SDF SMILES Flexibase

42464801

Analogs

36770361
36770362

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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)	2.22	7.78	-26.52	1	4	1	32	272.8	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.65	-4.66	0	4	0	30	271.792	4	↓ MOL2 SDF SMILES Flexibase

42464803

Analogs

36770361
36770362

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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)	2.22	7.86	-25.66	1	4	1	32	272.8	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	7.73	-6.56	0	4	0	30	271.792	4	↓ MOL2 SDF SMILES Flexibase

42465098

Analogs

36770489
36770490

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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)	0.83	4.42	-46.14	3	5	1	58	253.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.02	-4.92	2	5	0	56	252.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.15	-24.28	3	5	1	58	253.37	4	↓ MOL2 SDF SMILES Flexibase

42465100

Analogs

36770489
36770490

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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)	0.83	4.51	-45.27	3	5	1	58	253.37	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.11	-6.57	2	5	0	56	252.362	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.83	4.25	-23.03	3	5	1	58	253.37	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541650
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 = 541650 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541650&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": "541650"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

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