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ZINC Item

Suppliers, Protomers, & Similar Substances

19503591

Analogs

36170668
42461701
42461703
42461763

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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)	0.22	2.37	-93.38	4	3	2	35	187.331	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.22	-0	-41.85	3	3	1	34	186.323	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.22	1.94	-116.46	4	3	2	35	187.331	3	↓ MOL2 SDF SMILES Flexibase

19795799

Analogs

37094776

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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)	0.71	3.14	-107.35	4	2	2	32	146.278	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	2.65	-24.91	3	2	1	30	145.27	4	↓ MOL2 SDF SMILES Flexibase

19795797

Analogs

39261668

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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)	-0.04	1.91	-107.92	4	2	2	32	118.224	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.04	1.41	-26.63	3	2	1	30	117.216	2	↓ MOL2 SDF SMILES Flexibase

19795795

Analogs

36790290
36790291

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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)	0.36	3.03	-108.95	4	2	2	32	144.262	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.36	2.67	-26.78	3	2	1	30	143.254	2	↓ MOL2 SDF SMILES Flexibase

19201145

Analogs

21803389
21803392
21803394
21803397
34963620

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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)	2.04	4.23	-44.91	3	2	1	31	225.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.36	-2.67	2	2	0	29	224.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.2	-28.17	3	2	1	30	225.381	3	↓ MOL2 SDF SMILES Flexibase

19201142

Analogs

21803389
21803392
21803394
21803397
34963620

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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)	2.04	4.75	-39.18	3	2	1	31	225.381	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.04	3.65	-1.77	2	2	0	29	224.373	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	5.8	-27.53	3	2	1	30	225.381	3	↓ MOL2 SDF SMILES Flexibase

19702341

Analogs

34963612
34963614
36170794
36170795
36984004

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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)	0.52	2.97	-116.11	4	3	2	35	227.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.5	-46.95	3	3	1	34	226.369	3	↓ MOL2 SDF SMILES Flexibase

19702339

Analogs

34963612
34963614
36170794
36170795
36786839

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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)	0.52	3	-102.61	4	3	2	35	227.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.52	0.53	-47.12	3	3	1	34	226.369	3	↓ MOL2 SDF SMILES Flexibase

19201130

Analogs

21802950
21812896
21812897
21813482
36170798

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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)	1.25	4.73	-113.4	4	3	2	35	255.793	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.25	-41.74	3	3	1	34	254.785	3	↓ MOL2 SDF SMILES Flexibase

19201126

Analogs

21802950
21812896
21812897
21813482
36170798

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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)	1.25	4.7	-113.76	4	3	2	35	255.793	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	2.23	-41.92	3	3	1	34	254.785	3	↓ MOL2 SDF SMILES Flexibase

19201122

Analogs

36170766
36170767
36775658
36775659
37078372

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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)	1.00	4.33	-112.37	4	4	2	45	265.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	1.95	-41.89	3	4	1	43	264.393	5	↓ MOL2 SDF SMILES Flexibase

19201120

Analogs

36170766
36170767
36775658
36775659
37078372

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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)	1.00	4.94	-100.53	4	4	2	45	265.401	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	2.55	-40.6	3	4	1	43	264.393	5	↓ MOL2 SDF SMILES Flexibase

32522381

Analogs

36783335
36783336
36790192
36790193
36879212

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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)	1.89	6.52	-116.02	4	3	2	41	250.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.13	-38.89	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	6.06	-26.6	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase

32522383

Analogs

36783335
36783336
36879212
37080694
37080695

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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)	1.89	6.49	-115.58	4	3	2	41	250.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	5.1	-38.4	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.89	6.39	-27.09	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase

32522380

Analogs

34651167
34938042
34938043
34938070
34938071

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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)	1.88	6.8	-117.37	4	2	2	32	220.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.66	-44.11	3	2	1	31	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	6.46	-32.13	3	2	1	30	219.352	3	↓ MOL2 SDF SMILES Flexibase

32522378

Analogs

34651167
34938042
34938043
34938070
34938071

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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)	1.88	6.82	-117.01	4	2	2	32	220.36	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	4.66	-44.15	3	2	1	31	219.352	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.88	7.09	-28.26	3	2	1	30	219.352	3	↓ MOL2 SDF SMILES Flexibase

19201116

Analogs

36170681
36170682
36984025
36984026
37079765

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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)	1.00	4.96	-115.35	4	3	2	35	235.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	2.59	-46.1	3	3	1	34	234.367	4	↓ MOL2 SDF SMILES Flexibase

19201113

Analogs

36170681
36170682
36984025
36984026
37079765

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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)	1.00	4.98	-115.7	4	3	2	35	235.375	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.00	2.6	-46.24	3	3	1	34	234.367	4	↓ MOL2 SDF SMILES Flexibase

32445531

Analogs

34938042
34938043
34938070
34938071
36786809

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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)	2.33	7.49	-117.63	4	2	2	32	234.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.36	-43.99	3	2	1	31	233.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.15	-31.91	3	2	1	30	233.379	3	↓ MOL2 SDF SMILES Flexibase

32445532

Analogs

34938042
34938043
34938070
34938071
36786809

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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)	2.33	7.48	-117.86	4	2	2	32	234.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	5.33	-44.09	3	2	1	31	233.379	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.33	7.77	-28.25	3	2	1	30	233.379	3	↓ MOL2 SDF SMILES Flexibase

19201107

Analogs

36170747
36170749
36170770
36170771
36984025

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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)	1.07	4.84	-97.87	4	3	2	35	235.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.37	-44.94	3	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase

19201110

Analogs

36170747
36170749
36170770
36170771
36984025

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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)	1.07	4.83	-97.53	4	3	2	35	235.375	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.07	2.37	-44.84	3	3	1	34	234.367	3	↓ MOL2 SDF SMILES Flexibase

19702533

Analogs

36170756
36170757
37081865
37081866

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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)	0.68	3.71	-109.39	4	4	2	45	251.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	1.24	-48.15	3	4	1	43	250.366	4	↓ MOL2 SDF SMILES Flexibase

19702535

Analogs

36170756
36170757
37081865
37081866

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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)	0.68	3.5	-100.87	4	4	2	45	251.374	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.68	1.02	-47.19	3	4	1	43	250.366	4	↓ MOL2 SDF SMILES Flexibase

32522373

Analogs

36783317
36783318
36786787
36786788
36786819

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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)	1.93	6.1	-121.73	4	3	2	41	250.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	5.76	-34.82	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase

32522374

Analogs

36783317
36783318
36786787
36786788
36786819

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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)	1.93	6.12	-121.37	4	3	2	41	250.386	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	6.38	-30.94	3	3	1	40	249.378	4	↓ MOL2 SDF SMILES Flexibase

38860368

Analogs

42899153
42899155
42906349
42906352
36786809

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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)	1.93	3.59	-42.57	3	2	1	31	207.341	5	↓ MOL2 SDF SMILES Flexibase

19735750

Analogs

22169866
22169869

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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)	1.18	2.96	-40.97	3	2	1	31	179.287	3	↓ MOL2 SDF SMILES Flexibase

19735751

Analogs

22169866
22169869

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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)	1.18	2.88	-42	3	2	1	31	179.287	3	↓ MOL2 SDF SMILES Flexibase

32497097

Analogs

37081867
37081868

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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)	0.38	1.31	-48.71	3	4	1	49	225.312	5	↓ MOL2 SDF SMILES Flexibase

32497098

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)	0.38	1.6	-49.85	3	4	1	49	225.312	5	↓ MOL2 SDF SMILES Flexibase

19201087

Analogs

36769410
36769411
36879505

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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)	0.58	1.41	-43.2	3	4	1	49	237.323	4	↓ MOL2 SDF SMILES Flexibase

19201083

Analogs

36769410
36769411
36879505

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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)	0.58	1.42	-43.21	3	4	1	49	237.323	4	↓ MOL2 SDF SMILES Flexibase

19261428

Analogs

21809529
21809531
21812366
21812367
36769346

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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)	1.21	2.35	-43.16	3	3	1	40	241.742	3	↓ MOL2 SDF SMILES Flexibase

19261426

Analogs

21809529
21809531
21812366
21812367
36769346

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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)	1.21	2.37	-43.02	3	3	1	40	241.742	3	↓ MOL2 SDF SMILES Flexibase

19581467

Analogs

37081869
37081870
37081977
37081978
37081998

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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)	1.36	2.75	-40.11	3	2	1	31	199.705	3	↓ MOL2 SDF SMILES Flexibase

19581465

Analogs

37081869
37081870
37081977
37081978
37081998

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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)	1.36	2.7	-40.58	3	2	1	31	199.705	3	↓ MOL2 SDF SMILES Flexibase

19272595

Analogs

34958882
36874707
36875289
36879607
36879609

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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)	0.57	2.03	-46.89	3	3	1	40	207.297	3	↓ MOL2 SDF SMILES Flexibase

19272592

Analogs

34958882
36874707
36875289
36879607
36879609

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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)	0.57	1.96	-47.06	3	3	1	40	207.297	3	↓ MOL2 SDF SMILES Flexibase

19342948

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)	1.54	3.13	-47.94	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.97	-29.92	3	2	1	30	211.354	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.32	-120.6	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase

19342945

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)	1.54	3.09	-44.17	3	2	1	31	211.354	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.54	4.56	-27.55	3	2	1	30	211.354	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.54	5.31	-112.84	4	2	2	32	212.362	3	↓ MOL2 SDF SMILES Flexibase

19735775

Analogs

34963624
34963626
36783369
36783370
36783491

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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)	1.03	2.52	-43.56	3	2	1	31	197.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.19	-2.03	2	2	0	29	196.319	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	4.19	-30.02	3	2	1	30	197.327	3	↓ MOL2 SDF SMILES Flexibase

19735774

Analogs

26513917
26513919
34963624
34963626
36783369

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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)	1.03	2.48	-43.17	3	2	1	31	197.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.03	2.3	-2.39	2	2	0	29	196.319	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.03	4.98	-26.76	3	2	1	30	197.327	3	↓ MOL2 SDF SMILES Flexibase

19795689

Analogs

36786839
36786840
36984031
36984032
37078442

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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)	1.38	2.88	-45.29	3	2	1	31	199.343	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.65	-2.12	2	2	0	29	198.335	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.11	-28.2	3	2	1	30	199.343	5	↓ MOL2 SDF SMILES Flexibase

19795687

Analogs

36786839
36786840
36984031
36984032
37078442

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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)	1.38	2.78	-42.41	3	2	1	31	199.343	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.38	2.09	-1.91	2	2	0	29	198.335	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.38	4.87	-26	3	2	1	30	199.343	5	↓ MOL2 SDF SMILES Flexibase

19795685

Analogs

37078726
37081837
37081838

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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)	1.16	2.54	-46.48	3	3	1	40	209.313	5	↓ MOL2 SDF SMILES Flexibase

19795684

Analogs

37078726
37081837
37081838

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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)	1.16	2.47	-44.08	3	3	1	40	209.313	5	↓ MOL2 SDF SMILES Flexibase

19201071

Analogs

21809529
21809531
42944213
42944214
42944216

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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)	1.25	2.56	-50.58	3	3	1	40	241.742	3	↓ MOL2 SDF SMILES Flexibase

19201067

Analogs

21809529
21809531
42944213
42944214
42944216

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)	1.25	2.25	-51	3	3	1	40	241.742	3	↓ MOL2 SDF SMILES Flexibase

19255451

Analogs

42944577
42944579
42944581
42944583

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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)	1.41	2.63	-45	3	2	1	31	199.705	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = zylexabb
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'zylexabb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=zylexabb&filter.purchasability=purchasable

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', {
        "catalog.name": "zylexabb"        

    });
</script>

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