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ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

54763634

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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)	0.24	3.79	-40.87	3	5	1	60	206.273	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.33	-11.14	2	5	0	59	205.265	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.24	3.29	-10.16	2	5	0	59	205.265	3	↓ MOL2 SDF SMILES Flexibase

54764075

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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)	-0.20	2.97	-39.11	3	5	1	60	178.219	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.51	-10.42	2	5	0	59	177.211	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.20	2.47	-9.45	2	5	0	59	177.211	3	↓ MOL2 SDF SMILES Flexibase

54764083

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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)	-0.27	1.67	-38.67	4	5	1	71	164.192	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	1.19	-9.51	3	5	0	69	163.184	3	↓ MOL2 SDF SMILES Flexibase

54764086

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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)	0.18	3.83	-38.82	3	5	1	60	192.246	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	3.37	-10.33	2	5	0	59	191.238	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.18	3.34	-9.21	2	5	0	59	191.238	4	↓ MOL2 SDF SMILES Flexibase

54764094

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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)	0.17	2.59	-40.06	4	5	1	71	192.246	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.12	-10.22	3	5	0	69	191.238	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.17	2.09	-9.18	3	5	0	69	191.238	3	↓ MOL2 SDF SMILES Flexibase

54764541

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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)	-1.47	0.09	-47.48	5	7	1	103	221.244	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.47	-0.39	-19.91	4	7	0	102	220.236	5	↓ MOL2 SDF SMILES Flexibase

54764779

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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)	-0.22	2.89	-39.5	3	6	1	69	222.272	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.22	2.41	-9.97	2	6	0	68	221.264	6	↓ MOL2 SDF SMILES Flexibase

54765100

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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)	0.58	6.51	-79.97	4	6	2	64	264.377	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.58	3.9	-9.4	2	6	0	62	262.361	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.58	6.02	-39.4	3	6	1	63	263.369	8	↓ MOL2 SDF SMILES Flexibase

54765102

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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	1.57	-47.5	4	7	1	89	235.271	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.10	1.09	-19.99	3	7	0	88	234.263	5	↓ MOL2 SDF SMILES Flexibase

54765103

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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)	0.98	5.37	-40.13	3	5	1	60	234.327	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.98	4.89	-10.69	2	5	0	59	233.319	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.98	5.5	-77.22	4	5	2	61	235.335	4	↓ MOL2 SDF SMILES Flexibase

69718014

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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)	0.22	4.92	-30.29	3	6	1	63	221.288	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 152569
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 = 152569 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=152569&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": "152569"        

    });
</script>

ZINC 12

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