ZINC 12

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36333066

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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)	1.74	5.18	-51.95	1	9	-1	135	390.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.23	-44.72	1	9	-1	135	390.397	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	4.19	-24.81	2	9	0	133	391.405	5	↓ MOL2 SDF SMILES Flexibase

12536200

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25509823
39968676

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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	6.51	-12.76	1	5	0	66	399.299	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.36	6.59	-41.05	0	5	-1	69	398.291	4	↓ MOL2 SDF SMILES Flexibase

24990570

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25509853

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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)	1.64	3.65	-16.5	2	6	0	87	374.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.72	-44.48	1	6	-1	89	373.454	5	↓ MOL2 SDF SMILES Flexibase

24990573

Analogs

25509853

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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)	1.64	3.68	-16.47	2	6	0	87	374.462	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	3.75	-44.76	1	6	-1	89	373.454	5	↓ MOL2 SDF SMILES Flexibase

14253839

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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)	2.75	5.95	-13.35	1	5	0	66	364.854	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.75	6.02	-39.69	0	5	-1	69	363.846	4	↓ MOL2 SDF SMILES Flexibase

14253842

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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)	2.88	6.05	-13.35	1	5	0	66	409.305	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.88	6.13	-39.64	0	5	-1	69	408.297	4	↓ MOL2 SDF SMILES Flexibase

14253845

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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)	2.24	5.4	-13.8	1	5	0	66	348.399	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.24	5.48	-40.02	0	5	-1	69	347.391	4	↓ MOL2 SDF SMILES Flexibase

14253849

Analogs

14253851

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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)	2.99	6.87	-13.57	1	5	0	66	358.463	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.99	6.94	-44.4	0	5	-1	69	357.455	5	↓ MOL2 SDF SMILES Flexibase

14253851

Analogs

25509847
25509850
25509859
14253849

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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)	3.38	7.65	-13.43	1	5	0	66	372.49	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	7.72	-44.07	0	5	-1	69	371.482	6	↓ MOL2 SDF SMILES Flexibase

14253853

Analogs

6212913

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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)	3.59	7.36	-13.33	1	5	0	66	372.49	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.59	7.43	-44.18	0	5	-1	69	371.482	5	↓ MOL2 SDF SMILES Flexibase

14253857

Analogs

25509850

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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)	3.37	8.11	-13.36	1	5	0	66	386.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	8.19	-44.19	0	5	-1	69	385.509	6	↓ MOL2 SDF SMILES Flexibase

14253860

Analogs

14253863

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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)	3.93	8.02	-13.21	1	5	0	66	386.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.09	-44.01	0	5	-1	69	385.509	6	↓ MOL2 SDF SMILES Flexibase

14253863

Analogs

14253860

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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)	3.93	8.02	-13.22	1	5	0	66	386.517	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.93	8.09	-44.11	0	5	-1	69	385.509	6	↓ MOL2 SDF SMILES Flexibase

14253866

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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)	2.90	6.63	-13.92	1	5	0	66	358.463	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.90	6.71	-45.93	0	5	-1	69	357.455	4	↓ MOL2 SDF SMILES Flexibase

14253874

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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)	2.11	4.47	-16.48	1	7	0	85	390.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	4.54	-50.89	0	7	-1	87	389.453	6	↓ MOL2 SDF SMILES Flexibase

14253876

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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)	1.72	4.63	-17.05	1	7	0	85	390.461	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.72	4.71	-44.83	0	7	-1	87	389.453	6	↓ MOL2 SDF SMILES Flexibase

14253877

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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)	2.33	5.56	-13.77	1	5	0	66	366.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.63	-41.87	0	5	-1	69	365.381	4	↓ MOL2 SDF SMILES Flexibase

14253883

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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)	2.33	5.56	-13.84	1	5	0	66	366.389	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.63	-43.72	0	5	-1	69	365.381	4	↓ MOL2 SDF SMILES Flexibase

14253903

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14225883

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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)	3.28	7.27	-14.8	1	5	0	66	372.49	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.28	7.37	-46.43	0	5	-1	69	371.482	4	↓ MOL2 SDF SMILES Flexibase

67339102

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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)	3.37	8.34	-15.79	0	5	0	58	392.908	4	↓ MOL2 SDF SMILES Flexibase

67339110

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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)	3.14	8.58	-16.54	0	5	0	58	372.49	4	↓ MOL2 SDF SMILES Flexibase

67339135

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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)	2.75	7.12	-17.3	0	6	0	67	388.489	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 90323
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 = 90323 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=90323&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": "90323"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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