ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

44239980

Analogs

20281231

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Popular Name: isopropyl isopropyl

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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)	1.53	6.23	-43.47	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

44239983

Analogs

20281231

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Popular Name: isopropyl isopropyl

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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)	1.53	5.68	-40.96	2	4	1	46	241.355	3	↓ MOL2 SDF SMILES Flexibase

48631643

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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)	0.25	4.89	-45.92	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

48631644

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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)	0.25	4.88	-47.02	2	4	1	46	227.328	3	↓ MOL2 SDF SMILES Flexibase

54434676

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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)	1.39	6.35	-43.32	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

54434678

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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)	1.39	6.36	-43.68	2	4	1	46	269.409	6	↓ MOL2 SDF SMILES Flexibase

68890084

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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)	1.57	4.1	-100.44	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.6	-72.83	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase

68890085

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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)	1.57	4.18	-101.2	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.67	-74.62	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase

68890086

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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)	1.57	4.16	-101.14	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.66	-75.21	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase

68890087

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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)	1.57	4.21	-100.91	4	3	2	41	268.323	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.57	4.71	-73.38	3	3	1	44	267.315	4	↓ MOL2 SDF SMILES Flexibase

69054638

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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)	0.63	2.91	-96.4	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase

69054639

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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)	0.63	2.94	-97.67	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase

69054640

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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)	0.63	3.05	-97.92	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase

69054641

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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)	0.63	3.09	-96.49	4	4	2	51	244.379	5	↓ MOL2 SDF SMILES Flexibase

69842618

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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)	0.35	2.84	-91.26	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	1.4	-37.46	3	3	1	37	185.291	1	↓ MOL2 SDF SMILES Flexibase

69842620

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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)	0.35	2.87	-91.98	4	3	2	41	186.299	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	1.5	-36.8	3	3	1	37	185.291	1	↓ MOL2 SDF SMILES Flexibase

69842631

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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)	0.72	3.5	-91.4	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.05	-36.19	3	3	1	37	199.318	2	↓ MOL2 SDF SMILES Flexibase

69842634

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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)	0.72	3.55	-92.07	4	3	2	41	200.326	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.72	2.18	-35.65	3	3	1	37	199.318	2	↓ MOL2 SDF SMILES Flexibase

69842644

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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)	1.22	4.24	-92.93	4	3	2	41	214.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	2.79	-36.91	3	3	1	37	213.345	3	↓ MOL2 SDF SMILES Flexibase

69842646

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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)	1.22	4.29	-93.41	4	3	2	41	214.353	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.22	2.92	-36.47	3	3	1	37	213.345	3	↓ MOL2 SDF SMILES Flexibase

69842650

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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)	1.02	4.01	-90.78	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.56	-34.74	3	3	1	37	213.345	2	↓ MOL2 SDF SMILES Flexibase

69842651

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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)	1.02	4.06	-91.5	4	3	2	41	214.353	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.02	2.69	-34.21	3	3	1	37	213.345	2	↓ MOL2 SDF SMILES Flexibase

69842813

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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)	-0.25	0.6	-95.23	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	-0.72	-41.35	4	3	1	49	171.264	1	↓ MOL2 SDF SMILES Flexibase

69842815

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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)	-0.25	0.59	-95	5	3	2	53	172.272	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	-0.76	-41.84	4	3	1	49	171.264	1	↓ MOL2 SDF SMILES Flexibase

70100141

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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)	1.37	4.63	-96.38	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase

70100142

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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)	1.37	4.66	-97.73	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase

70100143

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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)	1.37	4.76	-97.93	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase

70100144

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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)	1.37	4.81	-96.46	4	4	2	51	272.433	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 4587
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 = 4587 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=4587&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": "4587"        

    });
</script>

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