ZINC 12

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Quick Search ZINC ID or SMILES

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ZINC Item

Suppliers, Protomers, & Similar Substances

41664332

Analogs

12442397
13684449

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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)	5.20	11.29	-12.02	0	4	0	43	383.447	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.20	14.15	-44.53	1	4	1	44	384.455	3	↓ MOL2 SDF SMILES Flexibase

41664343

Analogs

13722019
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)	5.38	11.22	-13.31	0	4	0	43	403.865	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.38	13.98	-42.22	1	4	1	44	404.873	3	↓ MOL2 SDF SMILES Flexibase

41664354

Analogs

22935838
13687634
13730579

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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)	4.91	10.68	-12.7	0	4	0	43	387.41	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.91	13.52	-50.43	1	4	1	44	388.418	3	↓ MOL2 SDF SMILES Flexibase

41664360

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)	5.43	11.13	-12.13	0	4	0	43	403.865	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	13.97	-49.44	1	4	1	44	404.873	3	↓ MOL2 SDF SMILES Flexibase

41664364

Analogs

13731559

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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)	4.39	9.8	-15.96	0	6	0	61	429.472	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.39	12.67	-51.98	1	6	1	62	430.48	5	↓ MOL2 SDF SMILES Flexibase

41664388

Analogs

13722019
13684191

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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)	6.03	11.73	-13.09	0	4	0	43	438.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.03	14.49	-46.55	1	4	1	44	439.318	3	↓ MOL2 SDF SMILES Flexibase

41664393

Analogs

13722019
13684191

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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)	6.03	11.58	-12.22	0	4	0	43	438.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.03	14.43	-52.16	1	4	1	44	439.318	3	↓ MOL2 SDF SMILES Flexibase

41664409

Analogs

12442397
13690351
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)	5.31	11.67	-11.14	0	4	0	43	383.447	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	14.14	-40.91	1	4	1	44	384.455	3	↓ MOL2 SDF SMILES Flexibase

41664415

Analogs

12442397
13690351
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)	5.31	11.52	-13.04	0	4	0	43	383.447	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.31	14.14	-44.04	1	4	1	44	384.455	3	↓ MOL2 SDF SMILES Flexibase

41664447

Analogs

12442397
13684449

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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)	4.75	10.61	-11.98	0	4	0	43	369.42	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.75	13.48	-44.36	1	4	1	44	370.428	3	↓ MOL2 SDF SMILES Flexibase

41664465

Analogs

12442397
13731559

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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	9.9	-13.49	0	5	0	52	399.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.80	12.78	-47.8	1	5	1	53	400.454	4	↓ MOL2 SDF SMILES Flexibase

41664476

Analogs

12442397
13684449

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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)	4.76	10.07	-13.94	0	5	0	52	399.446	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.76	12.97	-40.9	1	5	1	53	400.454	4	↓ MOL2 SDF SMILES Flexibase

41664494

Analogs

12442387
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)	5.57	11.64	-12.3	0	4	0	43	397.474	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.57	14.51	-44.63	1	4	1	44	398.482	3	↓ MOL2 SDF SMILES Flexibase

41664506

Analogs

13728954
13727852
12442387

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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	11.64	-13.81	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.75	14.4	-42.5	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41664517

Analogs

12442405
12442387

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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)	5.29	11.09	-13.1	0	4	0	43	401.437	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.29	13.95	-50.66	1	4	1	44	402.445	3	↓ MOL2 SDF SMILES Flexibase

41664522

Analogs

13728954
13727852
13721459

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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)	5.80	11.55	-12.45	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	14.4	-49.65	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41664528

Analogs

13731559
30822689
13723193

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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)	4.77	10.21	-15.94	0	6	0	61	443.499	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.77	13.09	-51.71	1	6	1	62	444.507	5	↓ MOL2 SDF SMILES Flexibase

41664546

Analogs

13728954
20610322

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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)	6.41	12.15	-13.59	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	14.91	-46.82	1	4	1	44	453.345	3	↓ MOL2 SDF SMILES Flexibase

41664552

Analogs

13728954
13727852
20609878

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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)	6.41	11.99	-12.62	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.41	14.86	-52.44	1	4	1	44	453.345	3	↓ MOL2 SDF SMILES Flexibase

41664569

Analogs

12442387
12442391
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)	5.68	12.08	-11.48	0	4	0	43	397.474	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.68	14.54	-41.13	1	4	1	44	398.482	3	↓ MOL2 SDF SMILES Flexibase

41664575

Analogs

12442387
12442391
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)	5.68	11.92	-13.59	0	4	0	43	397.474	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.68	14.52	-44.41	1	4	1	44	398.482	3	↓ MOL2 SDF SMILES Flexibase

41664612

Analogs

12442387
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)	5.12	11.03	-12.47	0	4	0	43	383.447	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.12	13.88	-44.62	1	4	1	44	384.455	3	↓ MOL2 SDF SMILES Flexibase

41664641

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)	5.18	10.31	-13.91	0	5	0	52	413.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.18	13.18	-48.05	1	5	1	53	414.481	4	↓ MOL2 SDF SMILES Flexibase

41664653

Analogs

12442387
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)	5.13	10.45	-14.38	0	5	0	52	413.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.13	13.34	-41.2	1	5	1	53	414.481	4	↓ MOL2 SDF SMILES Flexibase

41664672

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)	5.88	11.81	-11.59	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.88	14.67	-45.33	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41664684

Analogs

13722019
13684191

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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)	6.06	11.78	-12.86	0	4	0	43	438.31	3	↓ MOL2 SDF SMILES Flexibase

41664696

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)	5.59	11.19	-12.34	0	4	0	43	421.855	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.59	14.07	-51.3	1	4	1	44	422.863	3	↓ MOL2 SDF SMILES Flexibase

41664703

Analogs

13722019
13684191

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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)	6.11	11.64	-11.7	0	4	0	43	438.31	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.11	14.52	-50.23	1	4	1	44	439.318	3	↓ MOL2 SDF SMILES Flexibase

41664709

Analogs

13731559
13723193

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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)	5.07	10.31	-15.52	0	6	0	61	463.917	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.07	13.2	-52.84	1	6	1	62	464.925	5	↓ MOL2 SDF SMILES Flexibase

41664733

Analogs

13722019
13684191

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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)	6.71	12.26	-12.66	0	4	0	43	472.755	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.71	15.01	-47.3	1	4	1	44	473.763	3	↓ MOL2 SDF SMILES Flexibase

41664739

Analogs

13722019
13684191

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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)	6.71	12.1	-11.93	0	4	0	43	472.755	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.71	14.96	-53.15	1	4	1	44	473.763	3	↓ MOL2 SDF SMILES Flexibase

41664756

Analogs

13722019
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)	5.99	12.19	-10.67	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.99	14.66	-41.72	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41664758

Analogs

13722019
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)	5.99	12.04	-12.46	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.99	14.66	-44.64	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41664800

Analogs

13722019
13684191

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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	11.13	-11.56	0	4	0	43	403.865	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	14	-45.16	1	4	1	44	404.873	3	↓ MOL2 SDF SMILES Flexibase

41664830

Analogs

12442397
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)	5.48	10.42	-13.04	0	5	0	52	433.891	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.48	13.3	-48.63	1	5	1	53	434.899	4	↓ MOL2 SDF SMILES Flexibase

41664841

Analogs

13722019
13684191

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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	10.59	-13.43	0	5	0	52	433.891	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	13.49	-41.69	1	5	1	53	434.899	4	↓ MOL2 SDF SMILES Flexibase

41664856

Analogs

13728954
13727852
13721459

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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)	6.25	12.16	-11.54	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.25	15.03	-45.27	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41664868

Analogs

13728954
13727852
13721459

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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)	6.43	12.16	-13.03	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.43	14.92	-42.99	1	4	1	44	453.345	3	↓ MOL2 SDF SMILES Flexibase

41664878

Analogs

13728954
13727852
13721459

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)	5.97	11.6	-12.47	0	4	0	43	435.882	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.97	14.47	-51.33	1	4	1	44	436.89	3	↓ MOL2 SDF SMILES Flexibase

41664883

Analogs

13728954
13727852
13721459

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)	6.48	12.07	-11.79	0	4	0	43	452.337	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.48	14.92	-50.29	1	4	1	44	453.345	3	↓ MOL2 SDF SMILES Flexibase

41664889

Analogs

13731559
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)	5.45	10.73	-15.3	0	6	0	61	477.944	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.45	13.61	-52.39	1	6	1	62	478.952	5	↓ MOL2 SDF SMILES Flexibase

41664912

Analogs

13728954
20610322

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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)	7.09	12.67	-12.82	0	4	0	43	486.782	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.09	15.42	-47.37	1	4	1	44	487.79	3	↓ MOL2 SDF SMILES Flexibase

41664918

Analogs

13728954
13727852
20609878

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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)	7.09	12.51	-11.95	0	4	0	43	486.782	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.09	15.38	-53.08	1	4	1	44	487.79	3	↓ MOL2 SDF SMILES Flexibase

41664935

Analogs

13728954
12442387
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)	6.36	12.6	-10.81	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.36	15.06	-41.79	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41664940

Analogs

13728954
12442387
12442391

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)	6.36	12.44	-12.71	0	4	0	43	431.919	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.36	15.04	-44.79	1	4	1	44	432.927	3	↓ MOL2 SDF SMILES Flexibase

41664986

Analogs

13728954
13727852
13721459

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)	5.80	11.55	-11.69	0	4	0	43	417.892	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.80	14.4	-45.24	1	4	1	44	418.9	3	↓ MOL2 SDF SMILES Flexibase

41665028

Analogs

13728954
13727852
12442391

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)	5.86	10.84	-13.19	0	5	0	52	447.918	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.86	13.7	-48.66	1	5	1	53	448.926	4	↓ MOL2 SDF SMILES Flexibase

41665040

Analogs

13728954
13727852
13721459

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)	5.81	10.98	-13.54	0	5	0	52	447.918	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.81	13.86	-41.74	1	5	1	53	448.926	4	↓ MOL2 SDF SMILES Flexibase

41665061

Analogs

12442397
13731559

Draw Identity 99% 90% 80% 70%

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Activity (Go SEA)

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)	5.25	10.59	-12.77	0	5	0	52	413.473	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.25	13.44	-45.88	1	5	1	53	414.481	4	↓ MOL2 SDF SMILES Flexibase

41665073

Analogs

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)	5.43	10.52	-13.96	0	5	0	52	433.891	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.43	13.28	-43.55	1	5	1	53	434.899	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 564618
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 = 564618 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=564618&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": "564618"        

    });
</script>

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