ZINC 12

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ZINC Item

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52943579

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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)	0.99	5.94	-41.25	3	2	1	37	218.32	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.6	-3.86	2	2	0	35	217.312	3	↓ MOL2 SDF SMILES Flexibase

52943580

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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)	0.99	5.97	-41.52	3	2	1	37	218.32	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.99	5.64	-3.72	2	2	0	35	217.312	3	↓ MOL2 SDF SMILES Flexibase

52943581

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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)	3.24	7.58	-35.57	2	2	1	26	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.74	-3.45	1	2	0	21	231.339	4	↓ MOL2 SDF SMILES Flexibase

52943582

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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)	3.24	7.83	-35.9	2	2	1	26	232.347	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.24	6.6	-3.51	1	2	0	21	231.339	4	↓ MOL2 SDF SMILES Flexibase

52943583

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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)	3.62	8.6	-33.6	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.5	-3.22	1	2	0	21	245.366	5	↓ MOL2 SDF SMILES Flexibase

52943584

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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)	3.62	8.66	-33.71	2	2	1	26	246.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.62	7.71	-3.3	1	2	0	21	245.366	5	↓ MOL2 SDF SMILES Flexibase

52943585

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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)	4.12	9.35	-34.21	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

52943586

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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)	4.12	9.41	-34.31	2	2	1	26	260.401	6	↓ MOL2 SDF SMILES Flexibase

52943918

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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)	2.69	5.5	-4.92	1	2	0	29	218.296	3	↓ MOL2 SDF SMILES Flexibase

52943919

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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)	2.69	5.55	-4.97	1	2	0	29	218.296	3	↓ MOL2 SDF SMILES Flexibase

62665515

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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)	1.10	6.35	-44.34	3	1	1	28	206.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.01	-3.18	2	1	0	26	205.276	2	↓ MOL2 SDF SMILES Flexibase

62665516

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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)	1.10	6.49	-44.77	3	1	1	28	206.284	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	6.17	-2.9	2	1	0	26	205.276	2	↓ MOL2 SDF SMILES Flexibase

62665518

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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)	3.35	8.01	-38.48	2	1	1	17	220.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.16	-3.1	1	1	0	12	219.303	3	↓ MOL2 SDF SMILES Flexibase

62665520

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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)	3.35	8.38	-38.88	2	1	1	17	220.311	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	7.16	-2.75	1	1	0	12	219.303	3	↓ MOL2 SDF SMILES Flexibase

62665522

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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)	3.73	8.85	-36.58	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	7.93	-2.57	1	1	0	12	233.33	4	↓ MOL2 SDF SMILES Flexibase

62665524

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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)	3.73	9.21	-37.09	2	1	1	17	234.338	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.73	8.25	-2.82	1	1	0	12	233.33	4	↓ MOL2 SDF SMILES Flexibase

62665527

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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	9.79	-37.52	2	1	1	17	248.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.68	-2.44	1	1	0	12	247.357	5	↓ MOL2 SDF SMILES Flexibase

62665529

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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	9.97	-37.67	2	1	1	17	248.365	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	9.02	-2.66	1	1	0	12	247.357	5	↓ MOL2 SDF SMILES Flexibase

62666213

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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)	2.80	5.94	-3.92	1	1	0	20	206.26	2	↓ MOL2 SDF SMILES Flexibase

62666215

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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)	2.80	6.13	-3.94	1	1	0	20	206.26	2	↓ MOL2 SDF SMILES Flexibase

63006526

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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)	0.90	5.95	-55.46	3	1	1	28	228.237	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.62	-4.37	2	1	0	26	227.229	2	↓ MOL2 SDF SMILES Flexibase

63006527

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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)	0.90	6.06	-55.51	3	1	1	28	228.237	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	5.73	-4.49	2	1	0	26	227.229	2	↓ MOL2 SDF SMILES Flexibase

63006528

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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)	3.16	7.68	-48.65	2	1	1	17	242.264	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.58	-3.56	1	1	0	12	241.256	3	↓ MOL2 SDF SMILES Flexibase

63006529

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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)	3.16	7.86	-48.85	2	1	1	17	242.264	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.7	-3.7	1	1	0	12	241.256	3	↓ MOL2 SDF SMILES Flexibase

63006534

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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)	3.53	8.52	-46.91	2	1	1	17	256.291	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.5	-3.39	1	1	0	12	255.283	4	↓ MOL2 SDF SMILES Flexibase

63006535

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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)	3.53	8.7	-47.1	2	1	1	17	256.291	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.53	7.63	-3.53	1	1	0	12	255.283	4	↓ MOL2 SDF SMILES Flexibase

63006540

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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)	4.04	9.34	-48.05	2	1	1	17	270.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.24	-3.35	1	1	0	12	269.31	5	↓ MOL2 SDF SMILES Flexibase

63006541

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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)	4.04	9.45	-47.95	2	1	1	17	270.318	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.04	8.37	-3.8	1	1	0	12	269.31	5	↓ MOL2 SDF SMILES Flexibase

63008438

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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	5.49	-5.42	1	1	0	20	228.213	2	↓ MOL2 SDF SMILES Flexibase

63008439

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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	5.69	-5.44	1	1	0	20	228.213	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37575
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 = 37575 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=37575&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": "37575"        

    });
</script>

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