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ZINC Item

Suppliers, Protomers, & Similar Substances

58342678

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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)	1.91	8.65	-10.78	0	4	0	36	313.376	3	↓ MOL2 SDF SMILES Flexibase

58342679

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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)	1.91	8.66	-10.93	0	4	0	36	313.376	3	↓ MOL2 SDF SMILES Flexibase

69493679

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45624243
45624245

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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)	2.48	8.38	-12.33	0	3	0	33	331.213	2	↓ MOL2 SDF SMILES Flexibase

69493681

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45624243
45624245

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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)	2.48	8.35	-12.52	0	3	0	33	331.213	2	↓ MOL2 SDF SMILES Flexibase

55053170

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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)	1.75	7.47	-19.61	1	5	0	62	323.396	4	↓ MOL2 SDF SMILES Flexibase

55053173

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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)	1.75	7.46	-23.73	1	5	0	62	323.396	4	↓ MOL2 SDF SMILES Flexibase

66921928

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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	9.1	-13.17	0	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

66921929

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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	9.11	-13.21	0	4	0	36	309.413	4	↓ MOL2 SDF SMILES Flexibase

55514539

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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)	1.35	6.87	-14.44	0	6	0	61	342.395	5	↓ MOL2 SDF SMILES Flexibase

55514544

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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)	1.35	6.88	-14.54	0	6	0	61	342.395	5	↓ MOL2 SDF SMILES Flexibase

55514588

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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)	2.28	8.99	-11.96	0	6	0	79	331.759	3	↓ MOL2 SDF SMILES Flexibase

55514595

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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)	2.28	8.94	-12.29	0	6	0	79	331.759	3	↓ MOL2 SDF SMILES Flexibase

55514801

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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	8.52	-19.46	0	7	0	88	327.34	4	↓ MOL2 SDF SMILES Flexibase

55514804

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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	8.52	-19.68	0	7	0	88	327.34	4	↓ MOL2 SDF SMILES Flexibase

55517278

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Popular Name: ethyl ethyl

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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)	2.15	10.02	-12.19	0	8	0	105	369.377	6	↓ MOL2 SDF SMILES Flexibase

55517280

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Popular Name: ethyl ethyl

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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)	2.15	10.01	-12.32	0	8	0	105	369.377	6	↓ MOL2 SDF SMILES Flexibase

48945473

Analogs

37819546
37819547

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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	8.26	-10.78	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	8.79	-34.2	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

48945474

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37819546
37819547

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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	8.25	-10.98	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	8.79	-33.76	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

48945475

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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)	2.35	8.29	-12.89	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.81	-34.82	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

48945476

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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)	2.35	8.24	-13.07	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.35	8.77	-34.09	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

48945483

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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)	2.50	8.36	-10.57	0	3	0	33	331.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.9	-32.37	1	3	1	34	332.221	2	↓ MOL2 SDF SMILES Flexibase

48945484

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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)	2.50	8.35	-12.77	0	3	0	33	331.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.50	8.88	-34.99	1	3	1	34	332.221	2	↓ MOL2 SDF SMILES Flexibase

48945485

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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)	2.78	8.84	-10.34	0	3	0	33	378.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	9.37	-32.12	1	3	1	34	379.221	2	↓ MOL2 SDF SMILES Flexibase

48945486

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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)	2.78	8.82	-12.47	0	3	0	33	378.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.78	9.36	-34.75	1	3	1	34	379.221	2	↓ MOL2 SDF SMILES Flexibase

48945487

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37834894
37834895

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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)	2.12	8.47	-11.15	0	3	0	33	266.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	8.99	-32.79	1	3	1	34	267.352	2	↓ MOL2 SDF SMILES Flexibase

48945488

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37834894
37834895

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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)	2.12	8.36	-11.59	0	3	0	33	266.344	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.12	8.89	-32.24	1	3	1	34	267.352	2	↓ MOL2 SDF SMILES Flexibase

48945531

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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	8.84	-11.16	0	3	0	33	378.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.37	-33.93	1	3	1	34	379.221	2	↓ MOL2 SDF SMILES Flexibase

48945532

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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	8.8	-11.31	0	3	0	33	378.213	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.75	9.33	-33.17	1	3	1	34	379.221	2	↓ MOL2 SDF SMILES Flexibase

48945539

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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)	2.37	8.26	-10.65	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	8.79	-32.41	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

48945540

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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)	2.37	8.24	-12.85	0	3	0	33	286.762	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.37	8.77	-34.95	1	3	1	34	287.77	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 169221
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 = 169221 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=169221&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": "169221"        

    });
</script>

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