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Query Details

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Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

62977268

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	8.2	-49.63	1	7	60	478.613	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	10.48	-128.54	2	7	61	479.621	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.95	8.1	-10.13	0	7	58	477.605	7	↓ MOL2 SDF SMILES Flexibase

41586748

Analogs

41587390
41588085
20713665
20713737

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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)	3.55	6.48	-9.28	0	6	0	55	420.509	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	8.76	-48.34	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.55	9.36	-51.67	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase

41586821

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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)	3.78	6.34	-8.76	0	6	0	55	440.927	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.78	8.6	-47.91	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.78	9.2	-51.79	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase

41586857

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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)	4.38	6.77	-7.44	0	6	0	55	475.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.04	-47.34	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	9.63	-51.79	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase

41586897

Analogs

41587350

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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)	3.73	6.26	-8.99	0	6	0	55	440.927	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.73	8.53	-48.6	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	9.12	-52.52	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase

41587093

Analogs

20714214
32502133

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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)	2.73	4.91	-13.16	0	9	0	83	496.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	7.18	-53.08	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.76	-57.75	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase

41587133

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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)	3.85	6.32	-10.57	0	6	0	55	458.917	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	8.59	-49.91	1	6	1	56	459.925	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.85	9.18	-53.31	1	6	1	56	459.925	4	↓ MOL2 SDF SMILES Flexibase

41587235

Analogs

41588160

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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)	4.61	7.74	-8.89	0	6	0	55	448.563	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.61	10	-47.86	1	6	1	56	449.571	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.61	10.6	-51.41	1	6	1	56	449.571	5	↓ MOL2 SDF SMILES Flexibase

41587275

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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)	3.04	6.52	-11.43	0	9	0	101	451.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.04	8.79	-51.73	1	9	1	102	452.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	9.38	-56.52	1	9	1	102	452.487	5	↓ MOL2 SDF SMILES Flexibase

41587314

Analogs

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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)	3.27	6.48	-11.52	0	8	0	81	464.518	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	8.74	-51.16	1	8	1	83	465.526	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.33	-55.52	1	8	1	83	465.526	6	↓ MOL2 SDF SMILES Flexibase

41587350

Analogs

41586897

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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)	4.36	6.7	-9.57	0	6	0	55	475.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.36	8.97	-48.75	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.36	9.56	-52.22	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase

41587390

Analogs

41588085
20713665
20713737
41586748

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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)	3.53	6.04	-10.02	0	7	0	64	450.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.31	-49.26	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.53	8.92	-52.84	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase

41587430

Analogs

20677169

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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)	3.48	6.1	-10.43	0	7	0	64	450.535	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.38	-49.59	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	8.97	-52.75	1	7	1	66	451.543	6	↓ MOL2 SDF SMILES Flexibase

41587599

Analogs

41588502
20676699

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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)	2.73	4.4	-13.03	0	9	0	83	496.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.73	6.67	-52.31	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	7.25	-56.03	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase

41587626

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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)	3.89	5.81	-10.04	0	7	0	64	515.404	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	8.09	-48.88	1	7	1	66	516.412	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	8.67	-52.25	1	7	1	66	516.412	5	↓ MOL2 SDF SMILES Flexibase

41587661

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)	3.86	6.35	-8.94	0	6	0	55	485.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.86	8.62	-48.67	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.86	9.21	-52.64	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase

41587737

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)	3.75	6.34	-8.44	0	6	0	55	440.927	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.75	8.61	-47.92	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.75	9.2	-51.92	1	6	1	56	441.935	4	↓ MOL2 SDF SMILES Flexibase

41587776

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)	3.88	6.44	-8.31	0	6	0	55	485.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.88	8.72	-47.92	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.88	9.3	-51.94	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase

41587853

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)	3.52	6.46	-9.11	0	6	0	55	420.509	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	8.74	-48.18	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.52	9.34	-51.7	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase

41587932

Analogs

41658704

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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)	3.50	6.36	-9.12	0	6	0	55	420.509	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.50	8.64	-48.28	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.50	9.24	-51.79	1	6	1	56	421.517	4	↓ MOL2 SDF SMILES Flexibase

41588085

Analogs

20713665
20713737
41586748

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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)	4.01	7.24	-9.02	0	6	0	55	434.536	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.01	9.52	-48.07	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.12	-51.51	1	6	1	56	435.544	5	↓ MOL2 SDF SMILES Flexibase

41588160

Analogs

41587235

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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)	4.81	8.14	-8.8	0	6	0	55	462.59	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	10.41	-47.8	1	6	1	56	463.598	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.81	11	-51.25	1	6	1	56	463.598	5	↓ MOL2 SDF SMILES Flexibase

41588234

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)	3.06	6.53	-11.93	0	9	0	101	451.479	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	8.81	-51.5	1	9	1	102	452.487	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	9.39	-56.47	1	9	1	102	452.487	5	↓ MOL2 SDF SMILES Flexibase

41588305

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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)	3.91	6.44	-8.67	0	6	0	55	485.378	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.91	8.71	-47.95	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.91	9.3	-51.85	1	6	1	56	486.386	4	↓ MOL2 SDF SMILES Flexibase

41588376

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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)	4.38	6.8	-9.87	0	6	0	55	475.372	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.38	9.06	-48.69	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.38	9.66	-52.66	1	6	1	56	476.38	4	↓ MOL2 SDF SMILES Flexibase

41588502

Analogs

20676699
41587599

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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)	2.93	5.15	-11.68	0	9	0	83	496.56	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.42	-51.75	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	8.01	-56.01	1	9	1	84	497.568	7	↓ MOL2 SDF SMILES Flexibase

41589402

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)	3.20	6.2	-10.47	0	7	0	58	449.551	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.20	8.47	-49.18	1	7	1	60	450.559	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.20	9.25	-127.59	2	7	0	61	451.567	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 325197
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 = 325197 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=325197&filter.purchasability=annotated

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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