ZINC 12

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ZINC Item

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48953178

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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)	2.48	6.7	-48.22	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.99	-121.97	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953180

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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)	2.48	6.06	-41.44	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.72	-116.56	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953182

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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)	2.48	6.09	-42	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.75	-116.45	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953184

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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)	2.48	6.34	-49.65	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	8.07	-121.13	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953194

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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)	2.25	6.7	-48.04	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8	-121.92	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953208

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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)	2.93	7.36	-47.93	3	2	1	31	293.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	8.65	-122.57	4	2	2	32	294.508	6	↓ MOL2 SDF SMILES Flexibase

48953212

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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	-41.87	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	7.39	-114.32	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953214

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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	6.06	-47.33	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	7.71	-117.8	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953216

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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	5.15	-45.01	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	7.09	-122.61	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953218

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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	6.22	-42.09	3	2	1	31	279.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	7.51	-115.11	4	2	2	32	280.481	5	↓ MOL2 SDF SMILES Flexibase

48953956

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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)	3.26	9.74	-36.44	1	2	1	28	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.57	-6.24	0	2	0	27	274.433	4	↓ MOL2 SDF SMILES Flexibase

48953958

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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)	3.26	9.52	-36.88	1	2	1	28	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.03	-6.44	0	2	0	27	274.433	4	↓ MOL2 SDF SMILES Flexibase

48953960

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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)	3.26	9.87	-38.62	1	2	1	28	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.61	-4.89	0	2	0	27	274.433	4	↓ MOL2 SDF SMILES Flexibase

48953962

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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)	3.26	9.14	-40.23	1	2	1	28	275.441	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	7.04	-5.48	0	2	0	27	274.433	4	↓ MOL2 SDF SMILES Flexibase

48953964

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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)	3.94	10.39	-38.67	1	2	1	28	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	7.91	-6.85	0	2	0	27	288.46	5	↓ MOL2 SDF SMILES Flexibase

48953966

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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)	3.94	10.14	-37.7	1	2	1	28	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	7.65	-6.4	0	2	0	27	288.46	5	↓ MOL2 SDF SMILES Flexibase

48953968

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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)	3.94	10.16	-41.01	1	2	1	28	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.05	-5.39	0	2	0	27	288.46	5	↓ MOL2 SDF SMILES Flexibase

48953970

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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)	3.94	10.52	-43.65	1	2	1	28	289.468	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	9.12	-5.17	0	2	0	27	288.46	5	↓ MOL2 SDF SMILES Flexibase

48953972

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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)	4.50	11.15	-36.76	1	2	1	28	303.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	9.28	-6.29	0	2	0	27	302.487	6	↓ MOL2 SDF SMILES Flexibase

48953974

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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)	4.50	10.76	-35.69	1	2	1	28	303.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	8.92	-5.72	0	2	0	27	302.487	6	↓ MOL2 SDF SMILES Flexibase

48953975

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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)	4.50	11.29	-39.77	1	2	1	28	303.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	9.01	-4.96	0	2	0	27	302.487	6	↓ MOL2 SDF SMILES Flexibase

48953976

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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)	4.50	11.61	-45.24	1	2	1	28	303.495	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.50	9.75	-4.49	0	2	0	27	302.487	6	↓ MOL2 SDF SMILES Flexibase

42467523

Analogs

35719052
35718757
35719076
35719078
35719079

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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)	2.48	5.65	-45.07	3	2	1	31	265.446	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.48	7.14	-121.26	4	2	2	32	266.454	5	↓ MOL2 SDF SMILES Flexibase

42468172

Analogs

35719187
35719188
35719189
35719190
35719191

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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)	3.25	9.13	-36.14	1	2	1	28	261.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.32	-6.91	0	2	0	27	260.406	4	↓ MOL2 SDF SMILES Flexibase

42468174

Analogs

35719187
35719188
35719189
35719190
35719191

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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)	3.25	9.75	-37.92	1	2	1	28	261.414	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	7.64	-6.68	0	2	0	27	260.406	4	↓ MOL2 SDF SMILES Flexibase

42469840

Analogs

36099400
36099398
246104

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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)	2.45	6.09	-29.04	2	2	1	25	252.403	4	↓ MOL2 SDF SMILES Flexibase

42469843

Analogs

36099400
36099398
246104

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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)	2.45	6.3	-29.73	2	2	1	25	252.403	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 541841
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 = 541841 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=541841&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": "541841"        

    });
</script>

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