ZINC 12

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Query Details

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ZINC Item

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52897224

Analogs

37814553
37814564
37814565
37814569

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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)	-0.03	4.59	-44.21	1	5	1	37	256.37	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.03	2.14	-10.71	0	5	0	36	255.362	5	↓ MOL2 SDF SMILES Flexibase

62570447

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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	4.28	-84.37	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.01	-32.16	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.82	-34.82	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase

62570449

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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	4.37	-84.91	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.92	-35.3	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.09	-32.27	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

62570451

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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	4.36	-84.85	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.91	-35.04	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.11	-32.28	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

62570453

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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	4.26	-84.31	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	3.15	-31.94	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.08	1.8	-34.61	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase

62570461

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)	0.88	4.08	-85.84	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	2.91	-32.29	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.88	1.62	-37.03	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase

68914561

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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)	0.73	3.9	-89.97	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.45	-37.69	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.56	-32.58	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

68914564

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)	0.73	4.12	-85.43	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.68	-37.27	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.95	-32.31	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

68914569

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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)	0.73	4.12	-85.43	3	3	2	24	213.369	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	1.67	-36.99	2	3	1	23	212.361	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.73	2.96	-32.38	2	3	1	20	212.361	3	↓ MOL2 SDF SMILES Flexibase

62619420

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	5.61	-83.13	3	3	2	24	241.423	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	4.55	-32.23	2	3	1	20	240.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.15	-33.22	2	3	1	23	240.415	3	↓ MOL2 SDF SMILES Flexibase

69221691

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)	0.86	1.82	-39.5	2	6	1	57	347.549	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	-0.24	-10.47	1	6	0	56	346.541	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	4.08	-99.08	3	6	2	58	348.557	8	↓ MOL2 SDF SMILES Flexibase

69221693

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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)	0.86	1.45	-39.84	2	6	1	57	347.549	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	-0.68	-10.47	1	6	0	56	346.541	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	3.71	-99.38	3	6	2	58	348.557	8	↓ MOL2 SDF SMILES Flexibase

69221695

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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)	0.86	1.45	-39.34	2	6	1	57	347.549	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.86	-0.61	-9.98	1	6	0	56	346.541	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.86	3.71	-99	3	6	2	58	348.557	8	↓ MOL2 SDF SMILES Flexibase

62965801

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)	-0.18	1.82	-80.93	3	4	2	28	228.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	1.77	-89.04	3	4	2	28	228.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-0.58	-37.68	2	4	1	26	227.376	4	↓ MOL2 SDF SMILES Flexibase

62965802

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)	-0.18	1.83	-80.11	3	4	2	28	228.384	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	-0.56	-38.04	2	4	1	26	227.376	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.18	1.83	-89.43	3	4	2	28	228.384	4	↓ MOL2 SDF SMILES Flexibase

62980216

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)	0.57	2.87	-78.52	3	4	2	28	256.438	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	0.85	-37.07	2	4	1	26	255.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	5.22	-170.41	4	4	3	29	257.446	6	↓ MOL2 SDF SMILES Flexibase

62980217

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)	0.57	2.89	-78.63	3	4	2	28	256.438	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.57	0.73	-37.64	2	4	1	26	255.43	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	5.26	-170.97	4	4	3	29	257.446	6	↓ MOL2 SDF SMILES Flexibase

69576109

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Popular Name: tert-butyl tert-butyl

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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	8.21	-41.77	1	7	1	58	383.557	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.71	6.15	-12.56	0	7	0	56	382.549	7	↓ MOL2 SDF SMILES Flexibase

41209169

Analogs

41225819
63052021
19702429

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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)	0.67	5.34	-82.56	2	3	2	12	199.342	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.97	-32.66	1	3	1	11	198.334	3	↓ MOL2 SDF SMILES Flexibase

41225819

Analogs

63052021
41209169
19702429

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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)	1.04	6.02	-82.3	2	3	2	12	213.369	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.04	3.74	-32.51	1	3	1	11	212.361	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 27925
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 = 27925 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=27925&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": "27925"        

    });
</script>

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Structural Results Found: (before additional filtering)

SQL Query Was

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