ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

22994629

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)	3.11	5.83	-9.74	1	5	0	54	409.227	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.11	6.13	-38.11	2	5	1	56	410.235	3	↓ MOL2 SDF SMILES Flexibase

22994801

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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)	3.26	5.71	-12.76	1	6	0	64	347.802	4	↓ MOL2 SDF SMILES Flexibase

22994859

Analogs

21588414

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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)	2.38	5.93	-20.16	1	8	0	100	342.355	4	↓ MOL2 SDF SMILES Flexibase

22995015

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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)	1.79	2.4	-18.13	2	8	0	101	404.492	6	↓ MOL2 SDF SMILES Flexibase

22995094

Analogs

37076004
37076006

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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)	2.30	4.86	-14.83	1	5	0	54	319.311	3	↓ MOL2 SDF SMILES Flexibase

22995118

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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)	1.39	2.94	-24.22	1	7	0	89	375.45	5	↓ MOL2 SDF SMILES Flexibase

22995131

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Popular Name: tert-butyl tert-butyl

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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)	2.94	4.94	-14.27	2	8	0	93	398.463	6	↓ MOL2 SDF SMILES Flexibase

22995154

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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)	1.16	1.97	-21.84	4	8	0	110	341.371	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.16	2.34	-44.91	5	8	1	111	342.379	4	↓ MOL2 SDF SMILES Flexibase

22995372

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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)	4.53	8.32	-10.01	1	5	0	54	367.493	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.53	8.62	-39.36	2	5	1	56	368.501	5	↓ MOL2 SDF SMILES Flexibase

14226944

Analogs

28959112
37076000

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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)	2.66	4.32	-13.3	1	6	0	64	349.337	5	↓ MOL2 SDF SMILES Flexibase

14246010

Analogs

20372484
26491003
37076008
37076009
37076050

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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)	2.87	6.05	-11.74	1	5	0	54	311.385	3	↓ MOL2 SDF SMILES Flexibase

14253719

Analogs

37076054

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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)	2.95	5.43	-12.78	1	5	0	54	380.217	3	↓ MOL2 SDF SMILES Flexibase

52537241

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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)	3.94	8.68	-10.26	1	5	0	54	404.308	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	8.99	-37.94	2	5	1	56	405.316	3	↓ MOL2 SDF SMILES Flexibase

64978757

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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	7.35	-65.74	1	7	-1	95	360.777	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	7.82	-62.86	2	7	0	96	361.785	4	↓ MOL2 SDF SMILES Flexibase

64978758

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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)	2.00	7.53	-63.16	1	7	-1	95	340.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.00	7.99	-59.93	2	7	0	96	341.367	4	↓ MOL2 SDF SMILES Flexibase

64978759

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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)	2.23	7.37	-60.99	1	7	-1	95	360.777	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.23	7.84	-60.03	2	7	0	96	361.785	4	↓ MOL2 SDF SMILES Flexibase

64978760

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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)	1.71	6.92	-61.25	1	7	-1	95	344.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	7.37	-60.71	2	7	0	96	345.33	4	↓ MOL2 SDF SMILES Flexibase

64978761

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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)	1.66	6.93	-69.23	1	7	-1	95	344.322	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.66	7.39	-66.03	2	7	0	96	345.33	4	↓ MOL2 SDF SMILES Flexibase

64978762

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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)	1.95	7.5	-62.06	1	7	-1	95	340.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.95	7.97	-58.42	2	7	0	96	341.367	4	↓ MOL2 SDF SMILES Flexibase

64978763

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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)	1.97	7.52	-63.75	1	7	-1	95	340.359	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.97	7.98	-60.26	2	7	0	96	341.367	4	↓ MOL2 SDF SMILES Flexibase

64978765

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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)	1.55	6.85	-63.46	1	7	-1	95	326.332	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.55	7.32	-60.06	2	7	0	96	327.34	4	↓ MOL2 SDF SMILES Flexibase

64978767

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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	6.62	-60.26	2	8	0	105	357.366	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	6.15	-62.83	1	8	-1	104	356.358	5	↓ MOL2 SDF SMILES Flexibase

64978769

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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)	2.20	7.37	-59.68	1	7	-1	95	360.777	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.20	7.84	-56.73	2	7	0	96	361.785	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 128457
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 = 128457 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=128457&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": "128457"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was