ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

20120596

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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)	2.72	5.71	-40.15	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.6	-121.1	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53343898

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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)	2.27	4.8	-42.13	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.07	-120.97	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53343899

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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)	2.27	4.8	-42.15	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.27	7.07	-120.91	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53381618

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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)	2.24	4.66	-42.07	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.84	-117.89	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53381621

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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)	2.24	4.66	-42.13	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.84	-117.93	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

53382212

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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)	2.60	5.24	-42.31	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.41	-120.6	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53382215

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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)	2.60	5.41	-42.53	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.60	7.59	-119.39	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53382514

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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)	2.78	5.64	-42	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.89	-121.97	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53382516

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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)	2.78	5.64	-42.05	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.89	-122	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53384851

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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)	2.72	5.72	-42.44	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.67	-121.82	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

53385202

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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)	2.78	5.3	-42.44	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.45	-119.87	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53385203

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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)	2.78	5.32	-42.48	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	7.47	-119.9	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

53435079

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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)	3.08	6.45	-42.77	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.4	-123.3	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53435081

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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)	3.08	6.45	-42.78	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	8.41	-123.32	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

53441709

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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)	3.14	6.32	-42.86	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.16	-120.68	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53441713

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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)	3.14	6.07	-42.83	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.23	-121.37	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53441717

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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)	3.14	6.05	-42.74	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.21	-121.29	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53441722

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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)	3.14	6.35	-42.94	2	3	1	29	269.453	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.14	8.19	-120.77	3	3	2	30	270.461	6	↓ MOL2 SDF SMILES Flexibase

53444545

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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)	2.72	5.04	-42.29	2	3	1	29	255.426	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.13	-117.62	3	3	2	30	256.434	5	↓ MOL2 SDF SMILES Flexibase

52339940

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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	5.03	-39.43	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.29	-118.83	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

52339943

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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	5.11	-39.33	2	3	1	29	255.426	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.13	7.36	-119.4	3	3	2	30	256.434	6	↓ MOL2 SDF SMILES Flexibase

37212813

Analogs

42579714
42579717
42579720
42579722

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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)	2.59	4.44	-39.79	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.71	-117.73	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37212814

Analogs

42579714
42579717
42579720
42579722

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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)	2.59	4.32	-40.26	2	3	1	29	241.399	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.59	6.59	-118.27	3	3	2	30	242.407	5	↓ MOL2 SDF SMILES Flexibase

37217646

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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)	3.40	5.75	-37.22	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.69	-113.89	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

37217647

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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)	3.40	5.73	-37.17	2	3	1	29	269.453	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	7.71	-114.29	3	3	2	30	270.461	5	↓ MOL2 SDF SMILES Flexibase

37232821

Analogs

43970214
43970216
43970218
43970220
43970242

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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)	4.23	7.14	-41.09	2	3	1	29	297.507	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	8.86	-123.75	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

37232822

Analogs

43970214
43970216
43970218
43970220
43970242

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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)	4.23	7.21	-41.23	2	3	1	29	297.507	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	9.1	-124.54	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

37232823

Analogs

43977342
43977347
43977352
43977357
43977401

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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)	4.23	7.23	-40.83	2	3	1	29	297.507	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	8.95	-123.35	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

37232824

Analogs

43977342
43977347
43977352
43977357
43977401

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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)	4.23	7.33	-39.24	2	3	1	29	297.507	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.23	9.19	-123.26	3	3	2	30	298.515	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 23304
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 = 23304 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=23304&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": "23304"        

    });
</script>

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