ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

36132961

Analogs

37793805
37793806
37796608
37796609
37830762

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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)	-0.04	7.94	-80.78	0	6	-1	81	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	5.4	-23.18	1	6	0	78	296.367	4	↓ MOL2 SDF SMILES Flexibase

36132963

Analogs

37793805
37793806
37796608
37796609
37830762

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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)	-0.04	7.11	-69.31	0	6	-1	81	295.359	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.04	6.07	-23.31	1	6	0	78	296.367	4	↓ MOL2 SDF SMILES Flexibase

62912681

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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	7.25	-52.05	0	4	-1	60	238.307	3	↓ MOL2 SDF SMILES Flexibase

62912682

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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	7.32	-54.86	0	4	-1	60	238.307	3	↓ MOL2 SDF SMILES Flexibase

62914294

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)	2.04	7.9	-46.88	0	4	-1	60	252.334	4	↓ MOL2 SDF SMILES Flexibase

62914295

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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)	2.04	7.81	-54.09	0	4	-1	60	252.334	4	↓ MOL2 SDF SMILES Flexibase

62919276

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)	2.60	8.67	-47.27	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase

62919278

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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)	2.60	8.57	-54.51	0	4	-1	60	266.361	5	↓ MOL2 SDF SMILES Flexibase

62966010

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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)	0.81	8.55	-78.4	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	6.14	-61.21	0	5	-1	64	267.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	6.07	-48.04	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

62966011

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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)	0.81	8.55	-77.75	1	5	0	65	268.357	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.81	6.14	-60.76	0	5	-1	64	267.349	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	6.07	-48.11	2	5	1	62	269.365	4	↓ MOL2 SDF SMILES Flexibase

62966026

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)	1.08	8.3	-66.94	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.9	-49.03	0	5	-1	64	281.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	6.31	-40.52	2	5	1	62	283.392	5	↓ MOL2 SDF SMILES Flexibase

62966027

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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)	1.08	8.3	-67.89	1	5	0	65	282.384	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	5.89	-49.33	0	5	-1	64	281.376	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.08	6.31	-40.57	2	5	1	62	283.392	5	↓ MOL2 SDF SMILES Flexibase

62976221

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)	1.56	9.58	-75.46	1	5	0	65	296.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	7.49	-61.04	0	5	-1	64	295.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	7.15	-46.13	2	5	1	62	297.419	6	↓ MOL2 SDF SMILES Flexibase

62976222

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)	1.56	9.55	-75.36	1	5	0	65	296.411	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.56	7.41	-60.6	0	5	-1	64	295.403	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.56	7.2	-46.19	2	5	1	62	297.419	6	↓ MOL2 SDF SMILES Flexibase

37828307

Analogs

36816971
36816969
36816968
36816970
35177416

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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)	0.92	8.42	-73.52	0	6	-1	87	282.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.46	-20.14	1	6	0	84	283.324	5	↓ MOL2 SDF SMILES Flexibase

37828308

Analogs

36816971
36816969
36816968
36816970
35177416

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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)	0.92	8.43	-66.59	0	6	-1	87	282.316	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.92	6.47	-19.78	1	6	0	84	283.324	5	↓ MOL2 SDF SMILES Flexibase

67742278

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)	0.80	5.67	-66.77	3	5	1	68	296.435	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.80	5.38	-14.17	2	5	0	67	295.427	5	↓ MOL2 SDF SMILES Flexibase

42144200

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)	1.62	7.6	-55.14	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase

42144201

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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)	1.62	7.58	-54.8	0	4	-1	60	238.307	4	↓ MOL2 SDF SMILES Flexibase

42433551

Analogs

42433552

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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)	1.48	3.82	-7.59	1	3	0	41	211.305	3	↓ MOL2 SDF SMILES Flexibase

42433552

Analogs

42433551

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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)	1.48	3.85	-7.62	1	3	0	41	211.305	3	↓ MOL2 SDF SMILES Flexibase

42434254

Analogs

42434255

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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)	0.42	4.9	-60.35	1	5	-1	81	254.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.76	-13.67	2	5	0	78	255.314	4	↓ MOL2 SDF SMILES Flexibase

42434255

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42434254

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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)	0.42	4.92	-60.96	1	5	-1	81	254.306	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.42	2.41	-13.58	2	5	0	78	255.314	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 64672
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 = 64672 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=64672&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": "64672"        

    });
</script>

ZINC 12

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Structural Results Found: (before additional filtering)

SQL Query Was