ZINC 12

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ZINC Item

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52826705

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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)	2.19	6.51	-48.75	3	5	1	65	321.832	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.19	3.9	-10.34	2	5	0	64	320.824	5	↓ MOL2 SDF SMILES Flexibase

37599475

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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)	3.30	8.75	-43.26	2	3	1	34	258.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	7.54	-8.28	1	3	0	30	257.381	4	↓ MOL2 SDF SMILES Flexibase

37599491

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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)	3.75	8.98	-39.92	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.75	7.77	-8.62	1	3	0	30	271.408	4	↓ MOL2 SDF SMILES Flexibase

37599561

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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)	2.72	6.05	-49.34	3	3	1	45	252.288	3	↓ MOL2 SDF SMILES Flexibase

37599589

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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)	2.99	8.21	-43.01	2	3	1	34	244.362	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	7.01	-7.28	1	3	0	30	243.354	3	↓ MOL2 SDF SMILES Flexibase

37599612

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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)	3.36	9.12	-43.64	2	3	1	34	258.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	7.92	-8.7	1	3	0	30	257.381	4	↓ MOL2 SDF SMILES Flexibase

37599628

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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)	3.86	9.87	-43.58	2	3	1	34	272.416	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	8.66	-8.27	1	3	0	30	271.408	5	↓ MOL2 SDF SMILES Flexibase

37599641

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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)	3.72	9.43	-42.32	2	3	1	34	272.416	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	8.21	-6.65	1	3	0	30	271.408	4	↓ MOL2 SDF SMILES Flexibase

37599701

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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)	2.70	7.61	-47.29	2	3	1	34	248.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.70	6.41	-9.29	1	3	0	30	247.317	3	↓ MOL2 SDF SMILES Flexibase

37599724

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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	8.52	-46.88	2	3	1	34	262.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	7.32	-8.76	1	3	0	30	261.344	4	↓ MOL2 SDF SMILES Flexibase

37599740

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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)	3.58	9.27	-46.79	2	3	1	34	276.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	8.06	-8.21	1	3	0	30	275.371	5	↓ MOL2 SDF SMILES Flexibase

37599753

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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)	3.44	8.82	-46.4	2	3	1	34	276.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.44	7.61	-8.3	1	3	0	30	275.371	4	↓ MOL2 SDF SMILES Flexibase

37599789

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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)	3.22	8.06	-46.31	2	3	1	34	264.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	6.85	-8.48	1	3	0	30	263.772	3	↓ MOL2 SDF SMILES Flexibase

37599812

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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)	3.59	8.96	-45.94	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.76	-8	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

37599828

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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)	4.09	9.71	-45.83	2	3	1	34	292.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.51	-7.58	1	3	0	30	291.826	5	↓ MOL2 SDF SMILES Flexibase

37599841

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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)	3.95	9.26	-45.49	2	3	1	34	292.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	8.05	-7.59	1	3	0	30	291.826	4	↓ MOL2 SDF SMILES Flexibase

37599875

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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)	3.28	6.54	-44.8	3	3	1	45	295.204	3	↓ MOL2 SDF SMILES Flexibase

37599901

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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	8.16	-46.34	2	3	1	34	309.231	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.35	6.95	-8.37	1	3	0	30	308.223	3	↓ MOL2 SDF SMILES Flexibase

37599924

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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)	3.72	9.07	-45.96	2	3	1	34	323.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.72	7.86	-7.92	1	3	0	30	322.25	4	↓ MOL2 SDF SMILES Flexibase

37599940

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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)	4.22	9.82	-45.87	2	3	1	34	337.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	8.61	-7.44	1	3	0	30	336.277	5	↓ MOL2 SDF SMILES Flexibase

37599953

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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)	4.09	9.36	-45.53	2	3	1	34	337.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.09	8.16	-7.54	1	3	0	30	336.277	4	↓ MOL2 SDF SMILES Flexibase

37599987

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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)	2.61	5.99	-46.61	3	3	1	45	234.298	3	↓ MOL2 SDF SMILES Flexibase

37600013

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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	7.6	-47.46	2	3	1	34	248.325	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	6.4	-12.13	1	3	0	30	247.317	3	↓ MOL2 SDF SMILES Flexibase

37600036

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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)	3.05	8.51	-46.88	2	3	1	34	262.352	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	7.31	-11.58	1	3	0	30	261.344	4	↓ MOL2 SDF SMILES Flexibase

37600052

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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)	3.56	9.26	-46.81	2	3	1	34	276.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	8.05	-11.06	1	3	0	30	275.371	5	↓ MOL2 SDF SMILES Flexibase

37600065

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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)	3.42	8.81	-46.33	2	3	1	34	276.379	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	7.6	-11.09	1	3	0	30	275.371	4	↓ MOL2 SDF SMILES Flexibase

37600101

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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)	3.19	7.86	-43.29	2	3	1	34	264.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	6.65	-7.24	1	3	0	30	263.772	3	↓ MOL2 SDF SMILES Flexibase

37600127

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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)	3.12	6.42	-45.36	3	3	1	45	250.753	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	5.22	-9.17	2	3	0	41	249.745	3	↓ MOL2 SDF SMILES Flexibase

37600148

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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)	3.57	8.82	-42.38	2	3	1	34	278.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.57	7.62	-6.97	1	3	0	30	277.799	4	↓ MOL2 SDF SMILES Flexibase

37600164

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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)	4.07	9.58	-42.39	2	3	1	34	292.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	8.38	-6.67	1	3	0	30	291.826	5	↓ MOL2 SDF SMILES Flexibase

37600177

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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)	3.93	9.12	-39.8	2	3	1	34	292.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	7.94	-6.83	1	3	0	30	291.826	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 24955
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 = 24955 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=24955&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": "24955"        

    });
</script>

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