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ZINC Item

Suppliers, Protomers, & Similar Substances

20118338

Analogs

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.97	7.02	-35.67	1	3	1	17	314.247	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	6.88	-37.74	1	3	1	17	314.247	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.97	4.55	-3.58	0	3	0	16	313.239	5	↓ MOL2 SDF SMILES Flexibase

20118330

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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)	4.50	9.62	-36.2	1	3	1	17	325.904	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	9.48	-40.02	1	3	1	17	325.904	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.50	7.15	-3.18	0	3	0	16	324.896	6	↓ MOL2 SDF SMILES Flexibase

20118322

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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)	3.00	7.77	-37.49	1	4	1	26	305.442	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.00	5.3	-5.17	0	4	0	25	304.434	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.00	7.63	-40.18	1	4	1	26	305.442	8	↓ MOL2 SDF SMILES Flexibase

20118195

Analogs

31977702
36671392
36798240

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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)	2.62	6.63	-37.36	1	4	1	26	279.404	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.62	4.16	-5.06	0	4	0	25	278.396	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.62	6.49	-39.68	1	4	1	26	279.404	7	↓ MOL2 SDF SMILES Flexibase

20118189

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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)	4.27	9.78	-35.52	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	7.31	-3.44	0	3	0	16	304.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.64	-38.05	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase

20118174

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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)	4.27	9.46	-35.53	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.27	6.99	-3.69	0	3	0	16	304.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	9.32	-37.23	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase

20118162

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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	8.99	-36.31	1	3	1	17	309.861	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.85	-39.64	1	3	1	17	309.861	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	6.53	-3.59	0	3	0	16	308.853	7	↓ MOL2 SDF SMILES Flexibase

20118374

Analogs

34936352
34936353
34936354

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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)	2.52	8.5	-42.91	1	6	1	63	294.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	8.36	-46.15	1	6	1	63	294.375	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.52	6.04	-11.41	0	6	0	62	293.367	6	↓ MOL2 SDF SMILES Flexibase

20118380

Analogs

31978051
31978054
31978055
31978063

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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	7.83	-35.91	1	3	1	17	263.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.08	5.36	-4.11	0	3	0	16	262.397	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.08	7.7	-37.58	1	3	1	17	263.405	6	↓ MOL2 SDF SMILES Flexibase

20118432

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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)	2.77	8.43	-37.58	1	4	1	26	305.442	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	5.96	-6.07	0	4	0	25	304.434	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.77	8.29	-37.29	1	4	1	26	305.442	8	↓ MOL2 SDF SMILES Flexibase

20118467

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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)	3.47	7.37	-37.55	1	3	1	17	304.241	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	7.23	-41.5	1	3	1	17	304.241	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	4.91	-4.35	0	3	0	16	303.233	5	↓ MOL2 SDF SMILES Flexibase

20118513

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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)	4.25	9.51	-35.48	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.25	7.04	-3.22	0	3	0	16	304.478	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.25	9.37	-38.13	1	3	1	17	305.486	6	↓ MOL2 SDF SMILES Flexibase

20118652

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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)	3.60	8.91	-35.75	1	3	1	17	291.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.60	6.45	-3.98	0	3	0	16	290.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.60	8.77	-37.29	1	3	1	17	291.459	6	↓ MOL2 SDF SMILES Flexibase

20118716

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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	9.1	-35.58	1	3	1	17	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.63	-3.84	0	3	0	16	290.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	8.96	-37.31	1	3	1	17	291.459	7	↓ MOL2 SDF SMILES Flexibase

20118718

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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	9.1	-35.62	1	3	1	17	291.459	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.52	6.63	-3.85	0	3	0	16	290.451	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.52	8.96	-37.32	1	3	1	17	291.459	7	↓ MOL2 SDF SMILES Flexibase

20118730

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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)	4.08	8.99	-35.85	1	3	1	17	291.459	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.08	6.53	-4.06	0	3	0	16	290.451	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.08	8.85	-37.48	1	3	1	17	291.459	6	↓ MOL2 SDF SMILES Flexibase

20121486

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)	3.01	6.64	-41.02	2	3	1	29	277.432	6	↓ MOL2 SDF SMILES Flexibase

11801502

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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)	1.43	0.25	-90.77	1	6	0	74	306.362	6	↓ MOL2 SDF SMILES Flexibase

36128271

Analogs

45664288

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	1.63	-91.42	5	5	2	65	295.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.74	-0.61	-49.01	4	5	1	64	294.419	8	↓ MOL2 SDF SMILES Flexibase

36128323

Analogs

45664309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	1.69	-96.7	5	5	2	65	295.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	-0.54	-42.65	4	5	1	64	294.419	8	↓ MOL2 SDF SMILES Flexibase

36128330

Analogs

45664319

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.72	1.64	-90.96	5	5	2	65	295.427	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	-0.62	-47.27	4	5	1	64	294.419	8	↓ MOL2 SDF SMILES Flexibase

20235591

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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)	3.43	3.75	-7.44	2	6	0	65	422.61	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.1	-44.21	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.12	-38.88	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase

20235595

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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)	3.43	3.51	-8.6	2	6	0	65	422.61	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	5.81	-40.55	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	5.72	-42.74	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase

20235599

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)	3.43	3.81	-7.55	2	6	0	65	422.61	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.18	-44.75	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.21	-38.8	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase

20235603

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)	3.43	3.77	-7.46	2	6	0	65	422.61	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.12	-44.27	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.43	6.17	-38.81	3	6	1	67	423.618	11	↓ MOL2 SDF SMILES Flexibase

20235778

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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)	1.59	5.22	-83.55	4	7	2	72	411.587	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	2.91	-46.21	3	7	1	71	410.579	12	↓ MOL2 SDF SMILES Flexibase

20235782

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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)	1.59	5.14	-83.8	4	7	2	72	411.587	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	2.83	-46.34	3	7	1	71	410.579	12	↓ MOL2 SDF SMILES Flexibase

21548620

Analogs

22130550

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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)	1.63	0.75	-8.83	2	5	0	56	322.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.09	-44.33	3	5	1	57	323.457	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	3.14	-37.92	3	5	1	57	323.457	8	↓ MOL2 SDF SMILES Flexibase

21548621

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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)	1.63	0.57	-8.83	2	5	0	56	322.449	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	2.93	-44.28	3	5	1	57	323.457	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	2.97	-37.99	3	5	1	57	323.457	8	↓ MOL2 SDF SMILES Flexibase

22747372

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	0.01	-13.76	1	6	0	70	332.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	2.24	-53.32	2	6	1	71	333.405	6	↓ MOL2 SDF SMILES Flexibase

22747376

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.81	0	-13.75	1	6	0	70	332.397	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.81	2.22	-53.34	2	6	1	71	333.405	6	↓ MOL2 SDF SMILES Flexibase

22779066

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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)	2.41	4.61	-36.06	2	4	1	37	344.273	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	2.24	-6.01	1	4	0	36	343.265	6	↓ MOL2 SDF SMILES Flexibase

22779070

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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)	2.41	4.78	-35.96	2	4	1	37	344.273	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.41	2.47	-6.02	1	4	0	36	343.265	6	↓ MOL2 SDF SMILES Flexibase

23358419

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23358422

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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)	1.98	5.06	-79.26	4	6	2	63	381.561	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	2.78	-40.75	3	6	1	62	380.553	11	↓ MOL2 SDF SMILES Flexibase

23358422

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23358419

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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)	1.98	5.04	-78.79	4	6	2	63	381.561	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.98	2.76	-40.6	3	6	1	62	380.553	11	↓ MOL2 SDF SMILES Flexibase

23359684

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23359686

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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)	1.61	5.35	-87.14	4	6	2	63	399.601	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	2.98	-42.78	3	6	1	62	398.593	12	↓ MOL2 SDF SMILES Flexibase

23359686

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23359684

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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)	1.61	5.37	-85.8	4	6	2	63	399.601	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.61	3	-42.19	3	6	1	62	398.593	12	↓ MOL2 SDF SMILES Flexibase

23361115

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23361118

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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)	1.07	3.18	-85.99	4	7	2	72	383.533	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	0.81	-41.67	3	7	1	71	382.525	12	↓ MOL2 SDF SMILES Flexibase

23361118

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23361115

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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)	1.07	3.2	-84.63	4	7	2	72	383.533	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	0.83	-41.15	3	7	1	71	382.525	12	↓ MOL2 SDF SMILES Flexibase

23363310

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20406257

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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)	1.71	4.13	-41.8	2	3	1	29	239.314	5	↓ MOL2 SDF SMILES Flexibase

57910401

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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)	3.12	3.18	-8.35	1	4	0	36	369.239	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.4	-41.87	2	4	1	37	370.247	7	↓ MOL2 SDF SMILES Flexibase

57910402

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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)	3.12	3.11	-8.84	1	4	0	36	369.239	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.41	-42.6	2	4	1	37	370.247	7	↓ MOL2 SDF SMILES Flexibase

57910404

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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)	3.92	5.18	-7.99	1	4	0	36	370.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.4	-40.66	2	4	1	37	371.492	8	↓ MOL2 SDF SMILES Flexibase

57910407

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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)	3.92	5.1	-8.45	1	4	0	36	370.484	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.92	7.41	-41.41	2	4	1	37	371.492	8	↓ MOL2 SDF SMILES Flexibase

57910414

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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	4.43	-8.14	1	4	0	36	356.457	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.65	-40.78	2	4	1	37	357.465	8	↓ MOL2 SDF SMILES Flexibase

57910415

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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	4.35	-8.53	1	4	0	36	356.457	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.55	6.66	-41.54	2	4	1	37	357.465	8	↓ MOL2 SDF SMILES Flexibase

57910416

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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	2.85	-8.43	1	4	0	36	314.376	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.07	-41.13	2	4	1	37	315.384	7	↓ MOL2 SDF SMILES Flexibase

57910419

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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	2.78	-8.93	1	4	0	36	314.376	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.24	5.09	-41.82	2	4	1	37	315.384	7	↓ MOL2 SDF SMILES Flexibase

57910421

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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)	3.12	3.17	-9.1	1	4	0	36	369.239	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.39	-44.36	2	4	1	37	370.247	7	↓ MOL2 SDF SMILES Flexibase

57910424

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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)	3.12	3.1	-9.77	1	4	0	36	369.239	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.12	5.4	-45.21	2	4	1	37	370.247	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 22325
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 = 22325 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=22325&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": "22325"        

    });
</script>

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