ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41664326

Analogs

13687634
22935838

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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)	5.32	11.52	-13.7	0	4	0	43	401.437	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.32	14.36	-53.48	1	4	1	44	402.445	4	↓ MOL2 SDF SMILES Flexibase

41664337

Analogs

13689681
13685487

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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)	4.80	10.65	-16.82	0	6	0	61	443.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.80	13.51	-55.36	1	6	1	62	444.507	6	↓ MOL2 SDF SMILES Flexibase

41664348

Analogs

12442389
13735207
12442397

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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)	5.21	10.75	-14.17	0	5	0	52	413.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.21	13.62	-51.09	1	5	1	53	414.481	5	↓ MOL2 SDF SMILES Flexibase

41664382

Analogs

13722019
13735135
20610366

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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)	5.83	11.97	-13	0	4	0	43	417.892	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.83	14.82	-52.21	1	4	1	44	418.9	4	↓ MOL2 SDF SMILES Flexibase

41664398

Analogs

13722019
13735135
20610339

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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)	6.44	12.37	-13.78	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.44	15.22	-50.53	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41664404

Analogs

13722019
13690351

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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)	5.78	11.86	-13.68	0	4	0	43	417.892	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.78	14.71	-46.55	1	4	1	44	418.9	4	↓ MOL2 SDF SMILES Flexibase

41664453

Analogs

13690351

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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)	5.16	10.81	-14.29	0	5	0	52	413.473	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.16	13.68	-45.69	1	5	1	53	414.481	5	↓ MOL2 SDF SMILES Flexibase

41664488

Analogs

20403825
19882494

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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)	5.69	11.93	-14.21	0	4	0	43	415.464	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.69	14.81	-53.95	1	4	1	44	416.472	4	↓ MOL2 SDF SMILES Flexibase

41664500

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)	5.18	11.06	-17.5	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.18	13.94	-55.9	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41664512

Analogs

12442407
12442391

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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)	5.59	11.17	-14.67	0	5	0	52	427.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.59	14.04	-51.46	1	5	1	53	428.508	5	↓ MOL2 SDF SMILES Flexibase

41664540

Analogs

13728954
20610366

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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)	6.21	12.39	-13.48	0	4	0	43	431.919	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.21	15.26	-52.65	1	4	1	44	432.927	4	↓ MOL2 SDF SMILES Flexibase

41664558

Analogs

20610339
20610176

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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)	6.82	12.78	-14.25	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.82	15.67	-50.91	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

41664563

Analogs

13728954
20610339

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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)	6.16	12.27	-14.17	0	4	0	43	431.919	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.16	15.16	-46.96	1	4	1	44	432.927	4	↓ MOL2 SDF SMILES Flexibase

41664618

Analogs

12442387
13724841
12442405

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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)	5.54	11.22	-14.79	0	5	0	52	427.5	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.54	14.11	-46.07	1	5	1	53	428.508	5	↓ MOL2 SDF SMILES Flexibase

41664665

Analogs

13687634
13722019

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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)	6.00	12.04	-13.27	0	4	0	43	435.882	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.00	14.91	-54.28	1	4	1	44	436.89	4	↓ MOL2 SDF SMILES Flexibase

41664678

Analogs

13689681
13685487

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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)	5.48	11.17	-16.32	0	6	0	61	477.944	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.48	14.04	-56.06	1	6	1	62	478.952	6	↓ MOL2 SDF SMILES Flexibase

41664690

Analogs

13722019
13735135
12442389

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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)	5.89	11.27	-13.7	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	14.14	-51.8	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41664727

Analogs

13722019
13735135
20610366

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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)	6.51	12.49	-12.65	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.51	15.36	-52.97	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41664744

Analogs

13722019
13735135
20610339

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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)	7.12	12.89	-13.3	0	4	0	43	486.782	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.12	15.76	-51.17	1	4	1	44	487.79	4	↓ MOL2 SDF SMILES Flexibase

41664750

Analogs

13722019
13735135

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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)	6.46	12.38	-13.16	0	4	0	43	452.337	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.46	15.25	-47.25	1	4	1	44	453.345	4	↓ MOL2 SDF SMILES Flexibase

41664806

Analogs

13722019

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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)	5.84	11.33	-13.78	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.84	14.2	-46.35	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41664850

Analogs

13728954
20610366

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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)	6.37	12.46	-13.46	0	4	0	43	449.909	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.37	15.31	-54.43	1	4	1	44	450.917	4	↓ MOL2 SDF SMILES Flexibase

41664862

Analogs

13728954

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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)	5.86	11.58	-16.74	0	6	0	61	491.971	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.86	14.44	-56.37	1	6	1	62	492.979	6	↓ MOL2 SDF SMILES Flexibase

41664873

Analogs

13728954
19882509

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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)	6.26	11.69	-13.85	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.26	14.54	-51.97	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41664906

Analogs

13728954
20610366

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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)	6.89	12.91	-12.74	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.89	15.76	-53.18	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

41664924

Analogs

20610339
20610176

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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)	7.49	13.3	-13.48	0	4	0	43	500.809	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.49	16.17	-51.42	1	4	1	44	501.817	4	↓ MOL2 SDF SMILES Flexibase

41664929

Analogs

13728954
20610339

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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)	6.84	12.79	-13.37	0	4	0	43	466.364	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.84	15.66	-47.41	1	4	1	44	467.372	4	↓ MOL2 SDF SMILES Flexibase

41664992

Analogs

13728954
20610366

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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)	6.22	11.74	-13.97	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.22	14.61	-46.47	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41665055

Analogs

13687634

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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)	5.37	10.83	-14.53	0	5	0	52	431.463	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.37	13.68	-54.84	1	5	1	53	432.471	5	↓ MOL2 SDF SMILES Flexibase

41665068

Analogs

13689681
13685487

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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)	4.86	9.95	-17.68	0	7	0	70	473.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	12.81	-56.88	1	7	1	72	474.533	7	↓ MOL2 SDF SMILES Flexibase

41665079

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)	5.27	10.05	-14.85	0	6	0	61	443.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.27	12.91	-52.4	1	6	1	62	444.507	6	↓ MOL2 SDF SMILES Flexibase

41665102

Analogs

13722019
19882509

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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)	5.89	11.27	-13.77	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.89	14.12	-53.54	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41665119

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)	6.50	11.67	-14.48	0	5	0	52	482.363	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.50	14.54	-51.78	1	5	1	53	483.371	5	↓ MOL2 SDF SMILES Flexibase

41665124

Analogs

13722019
12442389

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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)	5.84	11.15	-14.34	0	5	0	52	447.918	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	14.03	-47.9	1	5	1	53	448.926	5	↓ MOL2 SDF SMILES Flexibase

41665172

Analogs

12442389

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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)	5.22	10.11	-15.04	0	6	0	61	443.499	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.22	12.97	-47.01	1	6	1	62	444.507	6	↓ MOL2 SDF SMILES Flexibase

41665201

Analogs

19882500
19882494

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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)	5.75	11.23	-14.73	0	5	0	52	445.49	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.75	14.08	-55.05	1	5	1	53	446.498	5	↓ MOL2 SDF SMILES Flexibase

41665212

Analogs

20610280
19882541

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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)	5.23	10.36	-17.94	0	7	0	70	487.552	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.23	13.21	-57.03	1	7	1	72	488.56	7	↓ MOL2 SDF SMILES Flexibase

41665224

Analogs

12442407
12442391

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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)	5.64	10.47	-15.13	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.64	13.31	-52.63	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41665258

Analogs

13728954
19882509

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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)	6.26	11.69	-14.03	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.26	14.53	-53.8	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41665275

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)	6.87	12.08	-14.78	0	5	0	52	496.39	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.87	14.94	-52.06	1	5	1	53	497.398	5	↓ MOL2 SDF SMILES Flexibase

41665280

Analogs

13728954
12442391
20610192

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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)	6.22	11.57	-14.71	0	5	0	52	461.945	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.22	14.43	-48.1	1	5	1	53	462.953	5	↓ MOL2 SDF SMILES Flexibase

41665343

Analogs

12442391
12442407

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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)	5.60	10.52	-15.26	0	6	0	61	457.526	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.60	13.38	-47.18	1	6	1	62	458.534	6	↓ MOL2 SDF SMILES Flexibase

41665395

Analogs

13689681
13685487

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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)	4.96	10.71	-16.97	0	6	0	61	461.489	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.96	13.58	-58.03	1	6	1	62	462.497	6	↓ MOL2 SDF SMILES Flexibase

41665407

Analogs

13689681
13685487

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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)	4.45	9.87	-20.37	0	8	0	80	503.551	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.45	12.73	-60.11	1	8	1	81	504.559	8	↓ MOL2 SDF SMILES Flexibase

41665419

Analogs

13689681
13685487

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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)	4.86	9.97	-17.76	0	7	0	70	473.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.86	12.83	-55.79	1	7	1	72	474.533	7	↓ MOL2 SDF SMILES Flexibase

41665450

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)	5.48	11.17	-16.29	0	6	0	61	477.944	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.48	14.01	-56.71	1	6	1	62	478.952	6	↓ MOL2 SDF SMILES Flexibase

41665468

Analogs

13689681
13685487

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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)	6.08	11.56	-16.82	0	6	0	61	512.389	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.08	14.44	-54.93	1	6	1	62	513.397	6	↓ MOL2 SDF SMILES Flexibase

41665475

Analogs

13689681
13685487

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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)	5.43	11.05	-16.76	0	6	0	61	477.944	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	13.93	-50.98	1	6	1	62	478.952	6	↓ MOL2 SDF SMILES Flexibase

41665510

Analogs

13689681
13685487

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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	10.03	-17.84	0	7	0	70	473.525	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.81	12.88	-50.37	1	7	1	72	474.533	7	↓ MOL2 SDF SMILES Flexibase

41665545

Analogs

12442411
13692461

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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)	5.34	11.15	-17.63	0	6	0	61	475.516	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.34	14.01	-58.43	1	6	1	62	476.524	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564616
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 = 564616 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564616&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": "564616"        

    });
</script>

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