ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

41647866

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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)	3.78	9.12	-9.41	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.58	-43.32	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41647873

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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)	3.96	9.03	-10.39	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	9.51	-42.42	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41647881

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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)	3.50	8.51	-10.79	0	5	0	56	402.425	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	8.98	-46.23	1	5	1	57	403.433	3	↓ MOL2 SDF SMILES Flexibase

41647885

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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)	4.01	8.96	-10.13	0	5	0	56	418.88	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	9.44	-45.24	1	5	1	57	419.888	3	↓ MOL2 SDF SMILES Flexibase

41647889

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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)	2.98	7.63	-13.56	0	7	0	74	444.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	8.1	-48.96	1	7	1	75	445.495	5	↓ MOL2 SDF SMILES Flexibase

41647905

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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)	4.62	9.55	-10.73	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	10.02	-43.99	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41647908

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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)	4.62	9.41	-10.72	0	5	0	56	453.325	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.62	9.89	-47.18	1	5	1	57	454.333	3	↓ MOL2 SDF SMILES Flexibase

41647919

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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)	3.89	9.49	-8.44	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.97	-42.79	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41647923

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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)	3.89	9.35	-8.95	0	5	0	56	398.462	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	9.82	-40.25	1	5	1	57	399.47	3	↓ MOL2 SDF SMILES Flexibase

41647962

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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)	3.33	8.44	-9.44	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	8.92	-43.35	1	5	1	57	385.443	3	↓ MOL2 SDF SMILES Flexibase

41648001

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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)	3.39	7.73	-11.17	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	8.21	-45.58	1	6	1	66	415.469	4	↓ MOL2 SDF SMILES Flexibase

41648008

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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)	3.34	7.87	-10.57	0	6	0	65	414.461	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.34	8.35	-43.07	1	6	1	66	415.469	4	↓ MOL2 SDF SMILES Flexibase

41658732

Analogs

20649708
13735017

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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)	3.41	8.47	-9.46	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.41	8.94	-43.58	1	5	1	57	385.443	3	↓ MOL2 SDF SMILES Flexibase

41658738

Analogs

20649708
13735017
8993096

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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	7.86	-10.89	0	5	0	56	388.398	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.12	8.32	-46.41	1	5	1	57	389.406	3	↓ MOL2 SDF SMILES Flexibase

41658743

Analogs

20648504
13735017
20649708

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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)	3.63	8.3	-10.22	0	5	0	56	404.853	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.63	8.78	-45.45	1	5	1	57	405.861	3	↓ MOL2 SDF SMILES Flexibase

41658754

Analogs

20648504
13693816
13735017

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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)	4.24	8.83	-10.73	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.31	-44.43	1	5	1	57	440.306	3	↓ MOL2 SDF SMILES Flexibase

41658759

Analogs

20648504
9422808
13735017

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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)	4.24	8.75	-11.67	0	5	0	56	439.298	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.24	9.22	-46.96	1	5	1	57	440.306	3	↓ MOL2 SDF SMILES Flexibase

41658777

Analogs

13735017
20649708
20646773

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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)	3.52	8.85	-8.59	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	9.3	-42.99	1	5	1	57	385.443	3	↓ MOL2 SDF SMILES Flexibase

41658783

Analogs

13735017
20649708
20646773

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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)	3.52	8.71	-9.09	0	5	0	56	384.435	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	9.19	-40.69	1	5	1	57	385.443	3	↓ MOL2 SDF SMILES Flexibase

41658839

Analogs

20649708
13735017
20646773

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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)	2.96	7.8	-9.49	0	5	0	56	370.408	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	8.26	-43.56	1	5	1	57	371.416	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 560994
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 = 560994 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=560994&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": "560994"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results