ZINC 12

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ZINC Item

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69237308

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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)	2.31	8.52	-58.77	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.06	-10.51	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

69237309

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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)	2.31	9.08	-54.29	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.6	-9.41	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

69237310

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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)	2.31	8.73	-62.38	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	7.05	-10.69	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

69237311

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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)	2.31	8.74	-50.56	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	6.82	-7.72	1	4	0	58	253.342	5	↓ MOL2 SDF SMILES Flexibase

69237634

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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)	1.70	5.43	-47.14	3	3	1	48	239.383	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.70	5.05	-6.92	2	3	0	46	238.375	5	↓ MOL2 SDF SMILES Flexibase

69238356

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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)	2.68	7.65	-6.47	0	3	0	44	234.343	4	↓ MOL2 SDF SMILES Flexibase

69238477

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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)	1.81	6.33	-4.89	2	3	0	46	268.426	5	↓ MOL2 SDF SMILES Flexibase

69239760

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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	3.77	-3.95	3	5	0	79	267.373	5	↓ MOL2 SDF SMILES Flexibase

69240036

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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)	2.07	8.79	-56.6	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase

69240037

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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)	2.07	8.49	-57.68	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase

69240038

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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)	2.07	8.67	-58.39	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase

69240039

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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)	2.07	8.76	-54.48	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase

69262703

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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	8.78	-48.47	0	4	-1	60	252.334	5	↓ MOL2 SDF SMILES Flexibase

37814719

Analogs

36136847

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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	6.14	-39.36	3	4	1	57	269.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.88	-5.63	2	4	0	56	268.401	6	↓ MOL2 SDF SMILES Flexibase

37814720

Analogs

36136847

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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	6.28	-40.03	3	4	1	57	269.409	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	6.03	-6.36	2	4	0	56	268.401	6	↓ MOL2 SDF SMILES Flexibase

37814807

Analogs

39101509
36130518
36129890
36130155

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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)	1.02	5.04	-40.75	3	4	1	57	269.409	6	↓ MOL2 SDF SMILES Flexibase

37814808

Analogs

39101509
36130518
36129890
36130155

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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)	1.02	5.39	-49.37	3	4	1	57	269.409	6	↓ MOL2 SDF SMILES Flexibase

37816350

Analogs

36200177

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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	4.36	-46.93	3	3	1	48	211.329	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.92	4.08	-6.43	2	3	0	46	210.321	3	↓ MOL2 SDF SMILES Flexibase

37816395

Analogs

59812321

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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)	0.71	4.34	-42.5	3	3	1	48	211.329	3	↓ MOL2 SDF SMILES Flexibase

37832745

Analogs

36133084
36133085
36785069
36785070
36785071

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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	8.23	-62.69	0	5	-1	70	296.387	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.67	-10.24	1	5	0	67	297.395	7	↓ MOL2 SDF SMILES Flexibase

37832746

Analogs

36133084
36133085
36785069
36785070
36785071

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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	8.36	-62.12	0	5	-1	70	296.387	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.8	-10.64	1	5	0	67	297.395	7	↓ MOL2 SDF SMILES Flexibase

37832747

Analogs

36133084
36133085
36785069
36785070
36785071

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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	8.95	-56.54	0	5	-1	70	296.387	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.49	-9.98	1	5	0	67	297.395	7	↓ MOL2 SDF SMILES Flexibase

37832748

Analogs

36133084
36133085
36785069
36785070
36785071

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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	8.99	-57.55	0	5	-1	70	296.387	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.52	-10.21	1	5	0	67	297.395	7	↓ MOL2 SDF SMILES Flexibase

37833433

Analogs

35135362
35135363
35135364
35135365

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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	7.61	-58.28	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.13	-11.01	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37833434

Analogs

35135362
35135363
35135364
35135365

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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	8.53	-61.16	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.49	-11.9	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37833435

Analogs

35135362
35135363
35135364
35135365

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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	7.79	-61.26	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.3	-11.11	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

37833436

Analogs

35135362
35135363
35135364
35135365

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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	8.3	-60.04	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.25	-12.02	1	4	0	58	239.315	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 324922
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 = 324922 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=324922&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": "324922"        

    });
</script>

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