ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

53313032

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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)	2.08	5.66	-13.7	0	5	0	62	283.283	3	↓ MOL2 SDF SMILES Flexibase

1788313

Analogs

13042897

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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)	1.56	4.84	-11.33	1	4	0	63	239.23	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	4.49	-27.62	2	4	1	65	240.238	1	↓ MOL2 SDF SMILES Flexibase

41248331

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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)	2.40	4.96	-11.1	1	4	0	63	253.257	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.40	5.74	-45.09	0	4	-1	66	252.249	1	↓ MOL2 SDF SMILES Flexibase

41248406

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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)	1.94	5.46	-11.15	1	4	0	63	253.257	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.94	6.24	-46.96	0	4	-1	66	252.249	1	↓ MOL2 SDF SMILES Flexibase

41248568

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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	8.93	-13.78	0	5	0	69	295.294	3	↓ MOL2 SDF SMILES Flexibase

41248710

Analogs

41355868
41358269

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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	8.92	-14.04	0	5	0	69	295.294	3	↓ MOL2 SDF SMILES Flexibase

41248722

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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)	1.59	8.31	-14.14	0	5	0	69	281.267	3	↓ MOL2 SDF SMILES Flexibase

41510422

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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)	2.14	7.17	-40.85	2	5	1	68	311.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.14	5.13	-46.61	0	5	-1	69	309.345	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.14	7.61	-31.28	1	5	0	71	310.353	3	↓ MOL2 SDF SMILES Flexibase

41510438

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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)	1.76	6.2	-41.67	2	5	1	68	297.334	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.76	4.47	-45.51	0	5	-1	69	295.318	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	7.1	-30.71	1	5	0	71	296.326	3	↓ MOL2 SDF SMILES Flexibase

41510708

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41514643
41584467

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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)	2.89	8.48	-38.14	2	5	1	68	339.415	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	9.06	-27.83	1	5	0	71	338.407	5	↓ MOL2 SDF SMILES Flexibase

41510724

Analogs

41514715
41584483

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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)	2.51	7.72	-38.38	2	5	1	68	325.388	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.51	8.37	-28.72	1	5	0	71	324.38	5	↓ MOL2 SDF SMILES Flexibase

41513680

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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)	4.38	11.61	-40.58	2	5	1	68	395.523	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	12.25	-31.94	1	5	0	71	394.515	7	↓ MOL2 SDF SMILES Flexibase

41513720

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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)	4.00	11.22	-41.16	2	5	1	68	381.496	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.00	11.72	-29.75	1	5	0	71	380.488	7	↓ MOL2 SDF SMILES Flexibase

41584057

Analogs

41584195
41513447

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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)	3.57	9.36	-41	2	5	1	68	353.442	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.57	9.93	-28.38	1	5	0	71	352.434	6	↓ MOL2 SDF SMILES Flexibase

41584080

Analogs

41584223
41513459

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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)	3.20	8.72	-41.29	2	5	1	68	339.415	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	9.29	-28.57	1	5	0	71	338.407	6	↓ MOL2 SDF SMILES Flexibase

41584195

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41584057
41513447

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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)	5.01	12.03	-42.96	2	5	1	68	395.523	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.01	12.72	-30.42	1	5	0	71	394.515	9	↓ MOL2 SDF SMILES Flexibase

41584223

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41584080
41513459

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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)	4.64	11.39	-43.43	2	5	1	68	381.496	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.64	12.05	-31.9	1	5	0	71	380.488	9	↓ MOL2 SDF SMILES Flexibase

41584341

Analogs

41513199

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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)	2.10	6.46	-12.74	1	7	0	85	398.459	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	5.68	-53.29	0	7	-1	88	397.451	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.10	7.11	-40.72	2	7	1	86	399.467	9	↓ MOL2 SDF SMILES Flexibase

41584347

Analogs

41513223

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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)	1.73	4.49	-14.92	1	7	0	85	384.432	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.73	5.11	-50.15	0	7	-1	88	383.424	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.73	7.3	-32.9	1	7	0	89	384.432	9	↓ MOL2 SDF SMILES Flexibase

41584467

Analogs

41510708
41514643

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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	10.49	-41.28	2	5	1	68	367.469	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	11.16	-30.39	1	5	0	71	366.461	7	↓ MOL2 SDF SMILES Flexibase

41584483

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41510724
41514715

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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	9.95	-41.78	2	5	1	68	353.442	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	10.48	-31.92	1	5	0	71	352.434	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 40234
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 = 40234 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=40234&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": "40234"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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