ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

33444957

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

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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)	2.43	5.07	-43.89	0	7	-1	101	367.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.97	7.73	-11.95	1	7	0	98	368.32	4	↓ MOL2 SDF SMILES Flexibase

20119807

Analogs

8768710

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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)	2.04	1.84	-48.04	2	7	-1	115	351.338	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	2.64	-102.85	1	7	-2	118	350.33	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.58	3.61	-13.83	3	7	0	112	352.346	3	↓ MOL2 SDF SMILES Flexibase

19989863

Analogs

33926175
9013009

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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)	1.67	1.67	-48.25	1	7	-1	104	337.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	2.47	-97.34	0	7	-2	107	336.303	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.21	3.44	-13.69	2	7	0	101	338.319	3	↓ MOL2 SDF SMILES Flexibase

22364401

Analogs

33729428
33783580
34854271

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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	5.8	-100.77	0	10	-2	143	472.837	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.76	7.58	-60.2	1	10	-1	140	473.845	8	↓ MOL2 SDF SMILES Flexibase

22364413

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)	5.05	8.09	-38.8	0	6	-1	84	497.152	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.59	9.86	-9.89	1	6	0	81	498.16	5	↓ MOL2 SDF SMILES Flexibase

22364452

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)	5.74	7.85	-37.43	0	6	-1	84	487.146	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.28	10.22	-10	1	6	0	81	488.154	5	↓ MOL2 SDF SMILES Flexibase

59417339

Analogs

13039595

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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)	2.94	3.82	-46.68	0	7	-1	93	430.234	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	6.26	-10.21	1	7	0	90	431.242	4	↓ MOL2 SDF SMILES Flexibase

13798975

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)	1.92	5.83	-100.63	0	9	-2	134	473.235	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.92	5.72	-99.56	0	9	-2	134	473.235	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.46	8.37	-58.67	1	9	-1	131	474.243	6	↓ MOL2 SDF SMILES Flexibase

14010673

Analogs

33926127
34221893

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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)	2.56	6.38	-100.88	0	9	-2	134	487.262	6	↓ MOL2 SDF SMILES Flexibase

14010678

Analogs

22147437

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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)	2.76	7.1	-96.9	0	9	-2	134	501.289	7	↓ MOL2 SDF SMILES Flexibase

14010700

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)	2.36	6.47	-98.05	0	9	-2	134	487.262	7	↓ MOL2 SDF SMILES Flexibase

14010704

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)	3.50	7.06	-90.71	0	8	-2	124	467.648	5	↓ MOL2 SDF SMILES Flexibase

14010707

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)	2.35	5.76	-94.98	0	8	-2	124	416.748	5	↓ MOL2 SDF SMILES Flexibase

14010744

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)	2.36	4.64	-95.16	0	10	-2	153	460.196	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.90	5.55	-13.67	2	10	0	147	462.212	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.36	3.82	-46.25	1	10	-1	150	461.204	4	↓ MOL2 SDF SMILES Flexibase

14011047

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)	2.34	7.54	-101.74	0	9	-2	134	436.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	10.21	-58.3	1	9	-1	131	437.428	7	↓ MOL2 SDF SMILES Flexibase

14011050

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)	2.34	7.49	-102.16	0	9	-2	134	436.42	7	↓ MOL2 SDF SMILES Flexibase

14011053

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)	2.17	7.15	-100.83	0	9	-2	134	436.42	7	↓ MOL2 SDF SMILES Flexibase

14011055

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)	2.17	7.13	-100.04	0	9	-2	134	436.42	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.72	9.8	-56.83	1	9	-1	131	437.428	7	↓ MOL2 SDF SMILES Flexibase

14011058

Analogs

15659247
33838061

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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)	2.23	5.32	-103.22	0	10	-2	153	415.745	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.23	4.31	-44.79	1	10	-1	150	416.753	4	↓ MOL2 SDF SMILES Flexibase

14011074

Analogs

15723858

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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	5.67	-102.08	0	9	-2	144	444.197	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.68	7.1	-14.97	2	9	0	138	446.213	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	4.66	-49.35	1	9	-1	141	445.205	3	↓ MOL2 SDF SMILES Flexibase

14011139

Analogs

23380931
8739409

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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)	1.36	5.88	-100.2	0	9	-2	134	408.366	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.90	8.54	-57.15	1	9	-1	131	409.374	7	↓ MOL2 SDF SMILES Flexibase

14011211

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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)	3.45	5.62	-40.04	0	5	-1	75	360.176	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.99	8.04	-8.58	1	5	0	72	361.184	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 13442
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 = 13442 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=13442&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": "13442"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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