ZINC 12

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ZINC Item

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54771173

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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)	1.93	5.32	-37.29	2	3	1	29	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.67	-3.4	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.55	-118.11	3	3	2	34	241.404	5	↓ MOL2 SDF SMILES Flexibase

54771176

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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)	1.93	5.48	-33.79	2	3	1	29	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.08	-4.01	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.56	-118.22	3	3	2	34	241.404	5	↓ MOL2 SDF SMILES Flexibase

54788254

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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)	1.93	4.92	-33.98	2	3	1	29	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	3.12	-3.67	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.32	-119.84	3	3	2	34	241.404	5	↓ MOL2 SDF SMILES Flexibase

54788255

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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)	1.93	5.09	-32.47	2	3	1	29	240.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	2.75	-3.98	1	3	0	28	239.388	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.34	-119.9	3	3	2	34	241.404	5	↓ MOL2 SDF SMILES Flexibase

54788310

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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)	1.84	4.97	-37.69	2	3	1	29	240.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.84	6.33	-122.33	3	3	2	34	241.404	5	↓ MOL2 SDF SMILES Flexibase

54788367

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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)	1.60	4.35	-36.67	2	3	1	29	226.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.60	2.14	-3.9	1	3	0	28	225.361	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.60	5.71	-120.5	3	3	2	34	227.377	5	↓ MOL2 SDF SMILES Flexibase

69697143

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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)	1.56	5.9	-37.41	1	3	1	21	254.423	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	3.68	-4.19	0	3	0	19	253.415	5	↓ MOL2 SDF SMILES Flexibase

40445395

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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	5.12	-37.34	2	5	1	42	313.491	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.58	-114.52	3	5	2	46	314.499	7	↓ MOL2 SDF SMILES Flexibase

40445397

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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)	2.82	8.6	-37.26	2	4	1	33	311.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.06	-75.8	3	4	2	34	312.527	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	9.96	-119.62	3	4	2	37	312.527	8	↓ MOL2 SDF SMILES Flexibase

40772166

Analogs

40772168

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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)	2.63	6.14	-39.49	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.32	-122.85	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

40772168

Analogs

40772166

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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)	2.63	6.13	-38.2	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	7.34	-122.38	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

40772201

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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)	2.13	6.45	-37.55	2	3	1	29	268.45	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.13	7.81	-122.7	3	3	2	34	269.458	6	↓ MOL2 SDF SMILES Flexibase

37319540

Analogs

44686261
44686263
45692569
45692572

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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)	2.91	9.14	-33.74	2	4	1	33	311.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.6	-74.7	3	4	2	34	312.527	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.17	-115.33	3	4	2	37	312.527	8	↓ MOL2 SDF SMILES Flexibase

37319541

Analogs

37782513
37782514
44686261
44686263

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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)	2.91	8.94	-36	2	4	1	33	311.519	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	9.4	-79.24	3	4	2	34	312.527	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.91	10.19	-115.54	3	4	2	37	312.527	8	↓ MOL2 SDF SMILES Flexibase

37319728

Analogs

44687300
44687302
44687305
44687307

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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	6.58	-32.75	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.47	-111.83	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

37319729

Analogs

44687300
44687302
44687305
44687307

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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	6.5	-35.56	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.57	-116.97	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

37319730

Analogs

44687300
44687302
44687305
44687307

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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	6.38	-39.18	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.55	-117.24	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

37319731

Analogs

44687300
44687302
44687305
44687307

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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	6.42	-35.13	2	3	1	29	268.45	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.72	7.5	-111.36	3	3	2	34	269.458	5	↓ MOL2 SDF SMILES Flexibase

49574999

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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)	2.38	5.52	-38.66	2	3	1	29	254.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.7	-120.84	3	3	2	34	255.431	5	↓ MOL2 SDF SMILES Flexibase

49575000

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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)	2.38	5.52	-37.31	2	3	1	29	254.423	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.72	-120.43	3	3	2	34	255.431	5	↓ MOL2 SDF SMILES Flexibase

49575003

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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)	3.82	8.12	-38.23	2	3	1	29	310.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.3	-120.92	3	3	2	34	311.539	6	↓ MOL2 SDF SMILES Flexibase

49575004

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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)	3.82	8.11	-36.91	2	3	1	29	310.531	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.82	9.32	-120.5	3	3	2	34	311.539	6	↓ MOL2 SDF SMILES Flexibase

49575018

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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)	1.89	5.84	-36.64	2	3	1	29	254.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	3.62	-3.98	1	3	0	28	253.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.89	7.2	-120.75	3	3	2	34	255.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 153740
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 = 153740 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=153740&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": "153740"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was