ZINC 12

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Quick Search ZINC ID or SMILES

Results
Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

44243551

Analogs

36265254
36265255

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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)	0.50	-1.23	-50.28	3	6	1	85	337.219	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	-1.39	-38.09	2	6	0	87	336.211	4	↓ MOL2 SDF SMILES Flexibase

44243553

Analogs

36265254
36265255

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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)	0.50	-0.83	-51.15	3	6	1	85	337.219	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.50	-1.11	-38.86	2	6	0	87	336.211	4	↓ MOL2 SDF SMILES Flexibase

44243579

Analogs

36267023

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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)	0.12	-1.94	-50.19	3	6	1	87	337.219	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.12	-3.39	-9.76	2	6	0	83	336.211	3	↓ MOL2 SDF SMILES Flexibase

70302403

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)	-0.16	-0.14	-59.76	3	9	1	131	303.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-1.6	-13.09	2	9	0	126	302.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-0.28	-37.64	2	9	0	133	302.312	5	↓ MOL2 SDF SMILES Flexibase

70302404

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)	-0.16	0.27	-60.71	3	9	1	131	303.32	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	-1.19	-14.44	2	9	0	126	302.312	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.16	0	-40.73	2	9	0	133	302.312	5	↓ MOL2 SDF SMILES Flexibase

70302417

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)	-0.53	-0.84	-57.11	3	9	1	133	303.32	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.53	-2.28	-14.73	2	9	0	128	302.312	4	↓ MOL2 SDF SMILES Flexibase

70302518

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)	0.14	0.99	-56.68	3	8	1	121	273.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	0.72	-39.56	2	8	0	124	272.286	4	↓ MOL2 SDF SMILES Flexibase

70302519

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)	0.14	0.87	-56.96	3	8	1	121	273.294	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.14	0.76	-40.17	2	8	0	124	272.286	4	↓ MOL2 SDF SMILES Flexibase

70302565

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)	0.38	2.59	-56.08	2	8	1	113	287.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	1.13	-12.36	1	8	0	108	286.313	4	↓ MOL2 SDF SMILES Flexibase

70302566

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)	0.38	2.5	-55.67	2	8	1	113	287.321	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.38	1.05	-11.89	1	8	0	108	286.313	4	↓ MOL2 SDF SMILES Flexibase

70302568

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)	0.76	3.18	-55	2	8	1	113	301.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.74	-11.76	1	8	0	108	300.34	5	↓ MOL2 SDF SMILES Flexibase

70302569

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)	0.76	2.95	-55.52	2	8	1	113	301.348	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	1.51	-11.16	1	8	0	108	300.34	5	↓ MOL2 SDF SMILES Flexibase

70302570

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)	1.26	3.93	-55.27	2	8	1	113	315.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.48	-11.44	1	8	0	108	314.367	6	↓ MOL2 SDF SMILES Flexibase

70302571

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)	1.26	3.69	-55.86	2	8	1	113	315.375	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	2.26	-10.94	1	8	0	108	314.367	6	↓ MOL2 SDF SMILES Flexibase

49282621

Analogs

37039164
37039227
37039228
44257650
44257654

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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)	0.76	2.59	-44.39	2	5	1	63	270.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	2.46	-35.44	1	5	0	66	269.37	4	↓ MOL2 SDF SMILES Flexibase

49282623

Analogs

37039164
37039227
37039228
44257650
44257654

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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)	0.76	2.54	-44.43	2	5	1	63	270.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.76	2.32	-36.95	1	5	0	66	269.37	4	↓ MOL2 SDF SMILES Flexibase

49282758

Analogs

37990596
37990597
44726297
44726298

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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)	1.78	3	-45.64	2	5	1	63	304.823	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	2.87	-32.23	1	5	0	66	303.815	4	↓ MOL2 SDF SMILES Flexibase

49282760

Analogs

37990596
37990597
44726297
44726298

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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)	1.78	2.95	-45.56	2	5	1	63	304.823	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	2.73	-33.75	1	5	0	66	303.815	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 6625
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 = 6625 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=6625&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": "6625"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results