ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

12029596

Analogs

12029599
55060979
55060980

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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)	4.28	0.29	-113.39	3	3	2	29	390.93	4	↓ MOL2 SDF SMILES Flexibase

12029599

Analogs

55060979
55060980
12029596

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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)	4.28	0.29	-110.55	3	3	2	29	390.93	4	↓ MOL2 SDF SMILES Flexibase

55053643

Analogs

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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	11.33	-42.12	2	4	1	37	392.567	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.87	-10.16	1	4	0	36	391.559	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	10.89	-42.54	2	4	1	37	392.567	5	↓ MOL2 SDF SMILES Flexibase

55053644

Analogs

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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	11.33	-44.32	2	4	1	37	392.567	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.42	8.8	-9.97	1	4	0	36	391.559	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.42	10.84	-41.89	2	4	1	37	392.567	5	↓ MOL2 SDF SMILES Flexibase

55060979

Analogs

12029596
12029599

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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)	4.28	9.44	-43.92	2	3	1	28	389.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	6.99	-6.25	1	3	0	27	388.914	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	10.21	-58.18	1	3	0	31	388.914	4	↓ MOL2 SDF SMILES Flexibase

55060980

Analogs

12029596
12029599

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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)	4.28	9.5	-39.66	2	3	1	28	389.922	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	7.04	-5.59	1	3	0	27	388.914	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.28	10.27	-52.69	1	3	0	31	388.914	4	↓ MOL2 SDF SMILES Flexibase

55072628

Analogs

12075464
12075466

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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)	3.83	11.1	-46.82	1	5	1	35	425.593	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.03	-8.4	0	5	0	34	424.585	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	11.56	-50.27	1	5	1	35	425.593	7	↓ MOL2 SDF SMILES Flexibase

55072633

Analogs

12075464
12075466

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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)	3.83	11.23	-47.23	1	5	1	35	425.593	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	9.34	-8.33	0	5	0	34	424.585	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.83	11.79	-50.29	1	5	1	35	425.593	7	↓ MOL2 SDF SMILES Flexibase

55099730

Analogs

12431370
12431371

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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	11.17	-40.46	1	3	1	17	369.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	8.67	-6.28	0	3	0	16	368.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.75	-36.24	1	3	1	17	369.504	5	↓ MOL2 SDF SMILES Flexibase

55099732

Analogs

12431370
12431371

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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	11.06	-36.68	1	3	1	17	369.504	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.95	8.55	-5.6	0	3	0	16	368.496	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.67	-38.7	1	3	1	17	369.504	5	↓ MOL2 SDF SMILES Flexibase

55099897

Analogs

12431887
12431888

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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	12.43	-41.77	1	3	1	25	377.552	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	10.29	-7.95	0	3	0	24	376.544	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	12.73	-42.16	1	3	1	25	377.552	5	↓ MOL2 SDF SMILES Flexibase

55099899

Analogs

12431887
12431888

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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	12.43	-40.69	1	3	1	25	377.552	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	12.79	-39.45	1	3	1	25	377.552	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.07	10.34	-7.53	0	3	0	24	376.544	5	↓ MOL2 SDF SMILES Flexibase

55099906

Analogs

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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)	3.47	11.16	-38.92	1	5	1	43	423.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	11.58	-43.78	1	5	1	43	423.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	9.07	-11.95	0	5	0	42	422.569	7	↓ MOL2 SDF SMILES Flexibase

55099908

Analogs

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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)	3.47	11.22	-44.01	1	5	1	43	423.577	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	9.16	-11.68	0	5	0	42	422.569	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.47	11.66	-45.94	1	5	1	43	423.577	7	↓ MOL2 SDF SMILES Flexibase

55107402

Analogs

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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	9.21	-44.31	2	4	1	37	399.53	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	8.58	-46.42	2	4	1	37	399.53	7	↓ MOL2 SDF SMILES Flexibase

55107404

Analogs

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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	8.88	-44.03	2	4	1	37	399.53	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.36	8.46	-49.38	2	4	1	37	399.53	7	↓ MOL2 SDF SMILES Flexibase

55118730

Analogs

12596594
12596596

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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)	3.70	9.16	-39.47	2	3	1	28	351.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.49	-41.45	2	3	1	28	351.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.04	-4.52	1	3	0	27	350.506	4	↓ MOL2 SDF SMILES Flexibase

55118732

Analogs

12596594
12596596

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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)	3.70	9.16	-40.48	2	3	1	28	351.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	9.56	-39.28	2	3	1	28	351.514	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.70	7.1	-4.43	1	3	0	27	350.506	4	↓ MOL2 SDF SMILES Flexibase

55153127

Analogs

12585397
12585403

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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)	3.77	12.36	-41.5	1	3	1	25	381.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.86	-10.24	0	3	0	24	380.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	11.93	-37.7	1	3	1	25	381.515	5	↓ MOL2 SDF SMILES Flexibase

55153129

Analogs

12585397
12585403

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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)	3.77	12.24	-38.42	1	3	1	25	381.515	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	9.73	-10.31	0	3	0	24	380.507	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.77	11.85	-41.58	1	3	1	25	381.515	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 79780
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 = 79780 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=79780&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": "79780"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results