ZINC 12

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ZINC Item

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66162727

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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)	5.19	11.94	-45.54	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.8	-7.15	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66162729

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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)	5.19	11.92	-45.46	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.81	-7.62	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66171813

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32204311

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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)	5.26	11.74	-44.68	2	3	1	35	368.884	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.26	10.35	-8.68	1	3	0	30	367.876	9	↓ MOL2 SDF SMILES Flexibase

66172114

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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)	4.69	10.59	-51.44	2	4	1	44	364.465	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.69	9.24	-9.31	1	4	0	40	363.457	10	↓ MOL2 SDF SMILES Flexibase

66180033

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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)	5.59	12.55	-44.37	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.59	11.44	-8.2	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180034

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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)	5.59	12.54	-44.64	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.59	11.42	-7.47	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180065

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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)	5.19	13.29	-41.7	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	12.2	-6.98	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180066

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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)	5.19	13.13	-41.5	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.19	12.23	-7.53	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180200

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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)	5.03	11.92	-47.68	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.03	10.55	-7.88	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180223

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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)	5.36	12	-51.32	2	3	1	35	366.456	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	10.89	-8.15	1	3	0	30	365.448	9	↓ MOL2 SDF SMILES Flexibase

66180224

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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)	5.36	11.99	-51.52	2	3	1	35	366.456	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.36	10.88	-8.83	1	3	0	30	365.448	9	↓ MOL2 SDF SMILES Flexibase

66180371

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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)	4.80	11.36	-54.38	2	3	1	35	352.429	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.80	10.01	-8.88	1	3	0	30	351.421	9	↓ MOL2 SDF SMILES Flexibase

66180393

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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)	5.62	12.6	-45.21	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.62	11.48	-8.07	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180394

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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)	5.62	12.58	-45.48	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.62	11.47	-7.36	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180425

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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)	5.22	13.33	-42.64	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	12.09	-7.19	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180426

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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)	5.22	13.33	-43.01	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.22	12.11	-7.77	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180561

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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)	5.06	11.96	-48.27	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.06	10.6	-7.82	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180582

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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)	5.19	11.93	-45.16	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.82	-7.22	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180583

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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)	5.19	11.92	-45.4	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.19	10.81	-7.83	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

66180614

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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)	4.79	12.66	-42.56	2	3	1	35	362.493	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	11.42	-7.08	1	3	0	30	361.485	10	↓ MOL2 SDF SMILES Flexibase

66180615

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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)	4.79	12.66	-43.02	2	3	1	35	362.493	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.79	11.44	-7.74	1	3	0	30	361.485	10	↓ MOL2 SDF SMILES Flexibase

66180684

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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	11.21	-52.87	2	4	1	44	364.465	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.22	9.85	-10.43	1	4	0	40	363.457	10	↓ MOL2 SDF SMILES Flexibase

66180728

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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)	5.64	12.61	-45.21	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.64	11.49	-8.08	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180729

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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)	5.64	12.59	-45.38	2	3	1	35	362.493	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.64	11.48	-7.37	1	3	0	30	361.485	9	↓ MOL2 SDF SMILES Flexibase

66180760

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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)	5.24	13.34	-42.62	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	12.1	-7.18	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180761

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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)	5.24	13.34	-43.07	2	3	1	35	376.52	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.24	12.12	-7.81	1	3	0	30	375.512	10	↓ MOL2 SDF SMILES Flexibase

66180874

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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)	5.08	11.97	-48.09	2	3	1	35	348.466	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.08	10.61	-7.77	1	3	0	30	347.458	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 479648
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 = 479648 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=479648&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": "479648"        

    });
</script>

ZINC 12

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