ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

35016580

Analogs

35016582
35016584
35016586
37314303
37314304

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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)	4.48	9.96	-38.98	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016582

Analogs

35016584
35016586
37314303
37314304
37314305

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)	4.48	10.19	-38.82	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016584

Analogs

35016586
37314303
37314304
37314305
37314306

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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)	4.48	9.89	-41.67	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016586

Analogs

37314303
37314304
37314305
37314306
35016580

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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)	4.48	10.1	-40.21	2	1	1	17	260.376	4	↓ MOL2 SDF SMILES Flexibase

35016798

Analogs

35016800
35016802
35016804

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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)	3.71	8.31	-43.14	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016800

Analogs

35016802
35016804
35016798

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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)	3.71	8.41	-42.86	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016802

Analogs

35016804
35016798
35016800

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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)	3.71	8.17	-45.56	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016804

Analogs

35016798
35016800
35016802

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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)	3.71	8.02	-46.33	2	2	1	26	262.348	4	↓ MOL2 SDF SMILES Flexibase

35016873

Analogs

34996602
34996603
34996604
34996605
34996626

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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	9.97	-104.09	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.73	-36.36	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase

35016875

Analogs

34996602
34996603
34996604
34996605
34996626

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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	9.72	-106.6	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.48	-38.63	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase

35016877

Analogs

34996602
34996603
34996604
34996605
34996626

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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	9.9	-103.48	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.66	-36.32	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase

35016879

Analogs

34996602
34996603
34996604
34996605
34996626

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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	9.71	-105.11	3	2	2	21	250.43	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.06	7.47	-37.66	2	2	1	20	249.422	5	↓ MOL2 SDF SMILES Flexibase

35017259

Analogs

35017261
35017263
35017265

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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)	4.21	9	-32.75	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.99	-1.13	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

35017261

Analogs

35017263
35017265
35017259

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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)	4.21	9.2	-32.56	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	8.29	-1.68	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

35017263

Analogs

35017265
35017259
35017261

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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)	4.21	8.92	-34.66	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.49	-1.7	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

35017265

Analogs

35017259
35017261
35017263

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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)	4.21	9.22	-33.64	2	1	1	17	248.415	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.21	7.83	-2.55	1	1	0	12	247.407	4	↓ MOL2 SDF SMILES Flexibase

35017470

Analogs

35017472
35017474
35017476

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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)	2.99	7.71	-36.55	2	2	1	26	224.368	7	↓ MOL2 SDF SMILES Flexibase

35017472

Analogs

35017474
35017476
35017470

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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)	2.99	7.46	-38.6	2	2	1	26	224.368	7	↓ MOL2 SDF SMILES Flexibase

35017474

Analogs

35017476
35017470
35017472

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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)	2.99	7.64	-36.39	2	2	1	26	224.368	7	↓ MOL2 SDF SMILES Flexibase

35017476

Analogs

35017470
35017472
35017474

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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)	2.99	7.45	-37.6	2	2	1	26	224.368	7	↓ MOL2 SDF SMILES Flexibase

35017540

Analogs

35017542
35017544
35017546

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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)	2.72	7.37	-40.76	2	3	1	39	248.346	7	↓ MOL2 SDF SMILES Flexibase

35017542

Analogs

35017544
35017546
35017540

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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)	2.72	7.11	-42.68	2	3	1	39	248.346	7	↓ MOL2 SDF SMILES Flexibase

35017544

Analogs

35017546
35017540
35017542

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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)	2.72	7.29	-40.49	2	3	1	39	248.346	7	↓ MOL2 SDF SMILES Flexibase

35017546

Analogs

35017540
35017542
35017544

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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)	2.72	7.1	-41.58	2	3	1	39	248.346	7	↓ MOL2 SDF SMILES Flexibase

35017582

Analogs

35017584
35017586
35017588

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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	7.79	-37.11	2	2	1	26	222.352	7	↓ MOL2 SDF SMILES Flexibase

35017584

Analogs

35017586
35017588
35017582

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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	7.54	-39.18	2	2	1	26	222.352	7	↓ MOL2 SDF SMILES Flexibase

35017586

Analogs

35017588
35017582
35017584

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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	7.72	-36.95	2	2	1	26	222.352	7	↓ MOL2 SDF SMILES Flexibase

35017588

Analogs

35017582
35017584
35017586

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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	7.53	-38.07	2	2	1	26	222.352	7	↓ MOL2 SDF SMILES Flexibase

35017650

Analogs

35017652
35017654
35017655

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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	9.28	-42.34	2	1	1	17	232.322	4	↓ MOL2 SDF SMILES Flexibase

35017652

Analogs

35017654
35017655
35017650

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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	9.02	-44.87	2	1	1	17	232.322	4	↓ MOL2 SDF SMILES Flexibase

35017654

Analogs

35017655
35017650
35017652

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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	9.2	-42.24	2	1	1	17	232.322	4	↓ MOL2 SDF SMILES Flexibase

35017655

Analogs

35017650
35017652
35017654

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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	9.01	-43.99	2	1	1	17	232.322	4	↓ MOL2 SDF SMILES Flexibase

35017932

Analogs

35017933
35017934
35017935

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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)	2.24	6.54	-38.53	2	3	1	35	252.378	7	↓ MOL2 SDF SMILES Flexibase

35017933

Analogs

35017934
35017935
35017932

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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)	2.24	6.57	-38.53	2	3	1	35	252.378	7	↓ MOL2 SDF SMILES Flexibase

35017934

Analogs

35017935
35017932
35017933

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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)	2.24	6.28	-40.52	2	3	1	35	252.378	7	↓ MOL2 SDF SMILES Flexibase

35017935

Analogs

35017932
35017933
35017934

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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)	2.24	6.31	-40.48	2	3	1	35	252.378	7	↓ MOL2 SDF SMILES Flexibase

35017950

Analogs

35017951
35017952
35017953

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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)	3.56	11.65	-84.48	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.57	-37.5	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017951

Analogs

35017952
35017953
35017950

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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)	3.56	11.43	-87.45	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.29	-39.62	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017952

Analogs

35017953
35017950
35017951

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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)	3.56	11.62	-84.83	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.48	-37.15	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

35017953

Analogs

35017950
35017951
35017952

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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)	3.56	11.43	-86.39	3	2	2	21	286.463	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.29	-38.14	2	2	1	20	285.455	7	↓ MOL2 SDF SMILES Flexibase

59513579

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)	4.98	10.46	-27.7	2	2	1	16	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.82	-2.93	1	2	0	15	268.404	3	↓ MOL2 SDF SMILES Flexibase

59513580

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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)	4.98	10.03	-27.99	2	2	1	16	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.39	-2.56	1	2	0	15	268.404	3	↓ MOL2 SDF SMILES Flexibase

59513581

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)	4.98	10.27	-27.83	2	2	1	16	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.62	-2.64	1	2	0	15	268.404	3	↓ MOL2 SDF SMILES Flexibase

59513582

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)	4.98	10.14	-27.69	2	2	1	16	269.412	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.98	9.5	-2.68	1	2	0	15	268.404	3	↓ MOL2 SDF SMILES Flexibase

69664431

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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)	3.08	8.21	-32.91	2	1	1	17	192.326	4	↓ MOL2 SDF SMILES Flexibase

69664434

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)	3.08	8.31	-32.47	2	1	1	17	192.326	4	↓ MOL2 SDF SMILES Flexibase

69664437

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)	3.08	8.04	-34.92	2	1	1	17	192.326	4	↓ MOL2 SDF SMILES Flexibase

69664441

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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)	3.08	7.91	-35.36	2	1	1	17	192.326	4	↓ MOL2 SDF SMILES Flexibase

69672098

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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)	3.62	8.79	-30.79	2	1	1	17	206.353	5	↓ MOL2 SDF SMILES Flexibase

69672102

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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)	3.62	8.91	-32.74	2	1	1	17	206.353	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 14727
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 = 14727 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=14727&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": "14727"        

    });
</script>

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