ZINC 12

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Quick Search ZINC ID or SMILES

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

68897997

Analogs

Draw Identity 99% 90% 80% 70%

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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)	1.42	5.75	-20.96	0	6	0	61	385.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	7.04	-60.66	1	6	1	62	386.46	6	↓ MOL2 SDF SMILES Flexibase

68898002

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)	1.42	4.63	-11.73	0	6	0	61	385.452	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.42	5.92	-54.04	1	6	1	62	386.46	6	↓ MOL2 SDF SMILES Flexibase

69897412

Analogs

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Popular Name: isobutyl isobutyl

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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)	1.60	9.65	-44.84	1	6	1	54	336.456	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	7.42	-15.17	0	6	0	53	335.448	5	↓ MOL2 SDF SMILES Flexibase

67541555

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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)	-0.28	2.98	-103.56	5	5	2	64	270.421	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.28	2.73	-39.75	4	5	1	63	269.413	3	↓ MOL2 SDF SMILES Flexibase

37819262

Analogs

60177044
60177045
20217822
20217823

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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)	-1.09	5.16	-95.34	3	6	2	62	284.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	3.43	-44.93	2	6	1	60	283.396	3	↓ MOL2 SDF SMILES Flexibase

37819263

Analogs

60177044
60177045
20217822
20217823

Draw Identity 99% 90% 80% 70%

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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)	-1.09	5.09	-95.82	3	6	2	62	284.404	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.09	3.38	-44.25	2	6	1	60	283.396	3	↓ MOL2 SDF SMILES Flexibase

37819284

Analogs

35738341
35738342
36907022
36907023
20434597

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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)	-2.01	1.71	-96.98	4	7	2	82	300.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.01	-0.02	-48.51	3	7	1	81	299.395	3	↓ MOL2 SDF SMILES Flexibase

37819285

Analogs

35738341
35738342
36907022
36907023
20434597

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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)	-2.01	1.79	-99.34	4	7	2	82	300.403	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.01	0.06	-46.54	3	7	1	81	299.395	3	↓ MOL2 SDF SMILES Flexibase

37823656

Analogs

60177044
60177045
20217822
20217823

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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)	-1.27	1.8	-93.85	5	6	2	84	256.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.27	0.17	-42.82	4	6	1	83	255.342	3	↓ MOL2 SDF SMILES Flexibase

37823657

Analogs

60177044
60177045
20217822
20217823

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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)	-1.27	1.76	-91.23	5	6	2	84	256.35	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.27	0.12	-42.19	4	6	1	83	255.342	3	↓ MOL2 SDF SMILES Flexibase

37823691

Analogs

35738341
35738342
36907022
36907023
20434597

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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)	-2.18	-1.67	-94.15	6	7	2	105	272.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.18	-3.29	-46.62	5	7	1	103	271.341	3	↓ MOL2 SDF SMILES Flexibase

37823692

Analogs

35738341
35738342
36907022
36907023
20434597

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	-2.18	-1.59	-96.24	6	7	2	105	272.349	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.18	-3.21	-44.75	5	7	1	103	271.341	3	↓ MOL2 SDF SMILES Flexibase

37826840

Analogs

20217822
20217823

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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)	-0.01	4.75	-86.44	3	5	2	51	257.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	3.56	-38.89	2	5	1	46	256.37	4	↓ MOL2 SDF SMILES Flexibase

37826841

Analogs

20217822
20217823

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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)	-0.01	4.73	-88.1	3	5	2	51	257.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.01	3.49	-36.51	2	5	1	46	256.37	4	↓ MOL2 SDF SMILES Flexibase

37826875

Analogs

20434597
20434598
35738339
35738340
35738341

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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)	-0.93	1.35	-89.95	4	6	2	71	273.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.93	0.15	-40.01	3	6	1	66	272.369	4	↓ MOL2 SDF SMILES Flexibase

37826876

Analogs

20434597
20434598
35738339
35738340
35738341

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

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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)	-0.93	1.42	-91.49	4	6	2	71	273.377	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.93	0.04	-36.81	3	6	1	66	272.369	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 245447
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 = 245447 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=245447&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": "245447"        

    });
</script>

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results