ZINC 12

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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

11803366

Analogs

44095111
44095114
44095470
44095473
44095777

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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)	1.03	3.01	-43.21	2	4	1	44	222.264	1	↓ MOL2 SDF SMILES Flexibase

11803368

Analogs

37025077
37025079
37093450
37114154
37114155

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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)	1.03	3	-43.18	2	4	1	44	222.264	1	↓ MOL2 SDF SMILES Flexibase

11803466

Analogs

44095470
44095473
44097835
44097838
44102801

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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)	1.84	-1.45	-38.53	2	4	1	44	250.318	1	↓ MOL2 SDF SMILES Flexibase

11803468

Analogs

44095470
44095473
44097835
44097838
44102801

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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)	1.84	-1.45	-38.58	2	4	1	44	250.318	1	↓ MOL2 SDF SMILES Flexibase

11803905

Analogs

44102801
44102804
44103889
44103892
44104252

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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	3.44	-39.43	2	4	1	44	236.291	1	↓ MOL2 SDF SMILES Flexibase

11803907

Analogs

44102801
44102804
44103889
44103892
44104252

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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	3.43	-39.42	2	4	1	44	236.291	1	↓ MOL2 SDF SMILES Flexibase

70287788

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)	1.25	2.33	-43.41	3	5	1	59	313.805	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.96	-5.24	2	5	0	57	312.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	3.96	-109.68	4	5	2	60	314.813	3	↓ MOL2 SDF SMILES Flexibase

70287789

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)	1.25	2.33	-43.59	3	5	1	59	313.805	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	1.87	-5.75	2	5	0	57	312.797	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	4.22	-106.01	4	5	2	60	314.813	3	↓ MOL2 SDF SMILES Flexibase

70287850

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)	0.45	1.77	-44.1	3	5	1	59	279.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.4	-5.47	2	5	0	57	278.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.43	-109.39	4	5	2	60	280.368	3	↓ MOL2 SDF SMILES Flexibase

70287851

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)	0.45	1.79	-41.85	3	5	1	59	279.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.45	1.32	-5.8	2	5	0	57	278.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	3.7	-103.31	4	5	2	60	280.368	3	↓ MOL2 SDF SMILES Flexibase

70287852

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)	1.38	2.45	-43.15	3	5	1	59	358.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.08	-5.17	2	5	0	57	357.248	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	4.08	-109.26	4	5	2	60	359.264	3	↓ MOL2 SDF SMILES Flexibase

70287853

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)	1.38	2.45	-43.42	3	5	1	59	358.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	1.99	-5.68	2	5	0	57	357.248	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.38	4.34	-105.82	4	5	2	60	359.264	3	↓ MOL2 SDF SMILES Flexibase

70288036

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)	1.43	3.66	-39.02	2	5	1	48	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.31	-104.19	3	5	2	49	294.395	4	↓ MOL2 SDF SMILES Flexibase

70288037

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)	1.43	3.66	-36.99	2	5	1	48	293.387	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.43	5.58	-98.65	3	5	2	49	294.395	4	↓ MOL2 SDF SMILES Flexibase

70288228

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)	0.95	2.53	-44.37	3	5	1	59	293.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	2.16	-5.38	2	5	0	57	292.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	4.16	-111.07	4	5	2	60	294.395	4	↓ MOL2 SDF SMILES Flexibase

70288229

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)	0.95	2.54	-41.96	3	5	1	59	293.387	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.95	2.07	-5.73	2	5	0	57	292.379	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.95	4.43	-104.7	4	5	2	60	294.395	4	↓ MOL2 SDF SMILES Flexibase

70288598

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)	0.74	2.22	-43.57	3	5	1	59	293.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.77	-5.38	2	5	0	57	292.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	3.72	-108.58	4	5	2	60	294.395	3	↓ MOL2 SDF SMILES Flexibase

70288599

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)	0.74	2.05	-41.81	3	5	1	59	293.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.74	1.67	-5.15	2	5	0	57	292.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.74	3.97	-102.43	4	5	2	60	294.395	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 32670
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 = 32670 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=32670&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": "32670"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results