ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

37080029

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)	0.06	3.54	-30.44	2	4	1	37	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	4.85	-90.95	3	4	2	41	227.352	4	↓ MOL2 SDF SMILES Flexibase

37080030

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)	0.06	3.54	-30.4	2	4	1	37	226.344	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.06	4.77	-92.83	3	4	2	41	227.352	4	↓ MOL2 SDF SMILES Flexibase

37080031

Analogs

37806188
37819236
37822811

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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)	-0.27	3.48	-33.28	2	4	1	37	212.317	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.27	4.75	-93.99	3	4	2	41	213.325	4	↓ MOL2 SDF SMILES Flexibase

37081148

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)	-0.31	3.12	-33.12	2	4	1	37	212.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	4.41	-92.38	3	4	2	41	213.325	3	↓ MOL2 SDF SMILES Flexibase

37081149

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)	-0.31	2.92	-33.07	2	4	1	37	212.317	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.31	4.15	-93.43	3	4	2	41	213.325	3	↓ MOL2 SDF SMILES Flexibase

37081150

Analogs

37806188
37819236
37822811

Draw Identity 99% 90% 80% 70%

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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)	-0.64	2.84	-34.48	2	4	1	37	198.29	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.64	4.14	-94.54	3	4	2	41	199.298	3	↓ MOL2 SDF SMILES Flexibase

37097335

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)	0.56	4.2	-30.99	2	4	1	37	240.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	5.48	-91.83	3	4	2	41	241.379	5	↓ MOL2 SDF SMILES Flexibase

37097336

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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)	0.56	4.31	-30.82	2	4	1	37	240.371	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.56	5.55	-92.16	3	4	2	41	241.379	5	↓ MOL2 SDF SMILES Flexibase

37097337

Analogs

37819236
37822811

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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)	0.23	4.23	-33.78	2	4	1	37	226.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.23	5.52	-95.01	3	4	2	41	227.352	5	↓ MOL2 SDF SMILES Flexibase

55078346

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)	0.91	6.19	-94.06	3	4	2	41	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.06	-7.02	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.34	-38.23	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase

55078349

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)	0.91	6.22	-93.43	3	4	2	41	241.379	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.91	3.12	-6.94	1	4	0	36	239.363	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.91	4.4	-38.31	2	4	1	40	240.371	5	↓ MOL2 SDF SMILES Flexibase

41636776

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)	0.28	3.27	-46	3	6	1	69	255.342	4	↓ MOL2 SDF SMILES Flexibase

37598079

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)	-2.35	6.04	-35.01	1	7	0	85	283.328	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.35	4.14	-53.02	0	7	-1	84	282.32	5	↓ MOL2 SDF SMILES Flexibase

37598267

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)	-2.34	3.61	-40.11	1	8	0	102	319.383	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.34	1.76	-58.12	0	8	-1	101	318.375	6	↓ MOL2 SDF SMILES Flexibase

37814567

Analogs

46866047
46866048
48333412
48333413
60782609

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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)	-0.99	3.69	-48.57	2	6	1	66	256.326	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.99	2.39	-14.48	1	6	0	62	255.318	5	↓ MOL2 SDF SMILES Flexibase

37815154

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)	0.68	5.67	-44.4	2	5	1	57	268.381	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.68	4.37	-10.9	1	5	0	53	267.373	5	↓ MOL2 SDF SMILES Flexibase

37819236

Analogs

37081150
37080031
37097337
37113154

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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)	-0.94	4.97	-88.17	3	6	2	62	270.377	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.94	2.58	-45.49	2	6	1	60	269.369	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.94	3.68	-44.42	2	6	1	57	269.369	5	↓ MOL2 SDF SMILES Flexibase

37819343

Analogs

42838873
46905981

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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	5.61	-45.77	2	6	1	60	283.396	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.35	4.09	-12.09	1	6	0	56	282.388	5	↓ MOL2 SDF SMILES Flexibase

37819409

Analogs

46905981

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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)	-0.79	3.86	-46.51	2	6	1	60	255.342	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.79	2.4	-16.41	1	6	0	56	254.334	3	↓ MOL2 SDF SMILES Flexibase

37819663

Analogs

48044105
48959261
48959273
19677181

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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	2.79	-50.09	2	6	1	74	290.409	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	1.5	-15.49	1	6	0	70	289.401	6	↓ MOL2 SDF SMILES Flexibase

37822811

Analogs

61798335
37081150
37080031
20036757
20036753

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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)	-0.13	3.42	-41.42	2	4	1	40	222.312	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.13	2.14	-9.24	1	4	0	36	221.304	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.13	5.66	-98.11	3	4	2	41	223.32	4	↓ MOL2 SDF SMILES Flexibase

37825932

Analogs

48007494

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Popular Name: methyl methyl

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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)	-0.43	3.1	-44.96	2	6	1	66	256.326	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.43	1.82	-12.61	1	6	0	62	255.318	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.43	5.23	-102.63	3	6	2	68	257.334	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 138012
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 = 138012 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=138012&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": "138012"        

    });
</script>

ZINC 12

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Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

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