ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

41537706

Analogs

41537710
41537787
41537791
13570763

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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)	3.22	10.42	-64.73	1	5	0	65	396.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.67	-43.59	2	5	1	62	397.52	6	↓ MOL2 SDF SMILES Flexibase

41537710

Analogs

41537787
41537791
41537706
13570763

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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)	3.22	10.77	-70.09	1	5	0	65	396.512	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	10.02	-49.06	2	5	1	62	397.52	6	↓ MOL2 SDF SMILES Flexibase

41537716

Analogs

41537720
19938551

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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)	3.33	10.38	-66.93	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	9.48	-42.55	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537720

Analogs

19938551

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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)	3.33	11.03	-66.9	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.28	-47.55	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537724

Analogs

41537727
41537411
41537416

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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)	3.35	10.49	-66.62	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	9.73	-45.99	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537727

Analogs

41537411
41537416
41537724

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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)	3.35	10.84	-73.47	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	10.09	-53.01	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537731

Analogs

41537735
41537420
41537424
20171744

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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)	3.38	11.02	-68.52	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	10.27	-51.6	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537735

Analogs

41537420
41537424
41537731

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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)	3.38	10.52	-64.04	1	5	0	65	414.502	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.38	9.77	-46.65	2	5	1	62	415.51	6	↓ MOL2 SDF SMILES Flexibase

41537739

Analogs

41537743
41537428
41537431
20135321

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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)	3.87	10.94	-65.42	1	5	0	65	430.957	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.19	-45.14	2	5	1	62	431.965	6	↓ MOL2 SDF SMILES Flexibase

41537743

Analogs

41537428
41537431
41537739

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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)	3.87	11.28	-72.01	1	5	0	65	430.957	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.87	10.53	-51.95	2	5	1	62	431.965	6	↓ MOL2 SDF SMILES Flexibase

41537747

Analogs

41537751
41537435
41537439
27025328

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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)	3.89	11.47	-67.91	1	5	0	65	430.957	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.72	-50.72	2	5	1	62	431.965	6	↓ MOL2 SDF SMILES Flexibase

41537751

Analogs

41537747
27025328
27025333

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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)	3.89	10.98	-63.42	1	5	0	65	430.957	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.23	-45.99	2	5	1	62	431.965	6	↓ MOL2 SDF SMILES Flexibase

41537755

Analogs

41537759
19883225

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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	11.92	-66.05	1	5	0	65	465.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	11.17	-51.55	2	5	1	62	466.41	6	↓ MOL2 SDF SMILES Flexibase

41537759

Analogs

19883225

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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	11.42	-61.93	1	5	0	65	465.402	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	10.67	-47.38	2	5	1	62	466.41	6	↓ MOL2 SDF SMILES Flexibase

41537763

Analogs

41537767
19939538

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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)	3.15	11.14	-64.05	1	8	0	111	441.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	10.39	-51.87	2	8	1	108	442.517	7	↓ MOL2 SDF SMILES Flexibase

41537767

Analogs

41537763
20135203

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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)	3.15	11.47	-67.1	1	8	0	111	441.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.15	10.72	-54.77	2	8	1	108	442.517	7	↓ MOL2 SDF SMILES Flexibase

41537771

Analogs

41537775
41537459
41537463
20135390

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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)	4.00	11.03	-65.27	1	5	0	65	475.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	10.28	-45.13	2	5	1	62	476.416	6	↓ MOL2 SDF SMILES Flexibase

41537775

Analogs

41537459
41537463
41537771

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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)	4.00	11.38	-71.81	1	5	0	65	475.408	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.00	10.63	-51.96	2	5	1	62	476.416	6	↓ MOL2 SDF SMILES Flexibase

41537779

Analogs

41537783
19861484

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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)	3.17	11.67	-70.6	1	8	0	111	441.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	10.92	-58.52	2	8	1	108	442.517	7	↓ MOL2 SDF SMILES Flexibase

41537783

Analogs

41537779
20171266

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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)	3.17	11.18	-65.61	1	8	0	111	441.509	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.17	10.43	-53.42	2	8	1	108	442.517	7	↓ MOL2 SDF SMILES Flexibase

41537787

Analogs

41537791
41537806
41537706
41537710
19209027

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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)	3.66	11.1	-64.7	1	5	0	65	410.539	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	10.35	-43.61	2	5	1	62	411.547	6	↓ MOL2 SDF SMILES Flexibase

41537791

Analogs

41537806
41537706
41537710
41537787

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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)	3.66	11.45	-70.18	1	5	0	65	410.539	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	10.69	-49.12	2	5	1	62	411.547	6	↓ MOL2 SDF SMILES Flexibase

41537795

Analogs

41537799
41537802
41537806
19884417

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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)	4.73	12.36	-64.83	1	5	0	65	438.593	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	11.6	-43.95	2	5	1	62	439.601	7	↓ MOL2 SDF SMILES Flexibase

41537799

Analogs

41537802
41537806
41537795
13550464

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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)	4.73	12.71	-70.15	1	5	0	65	438.593	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	11.95	-49.19	2	5	1	62	439.601	7	↓ MOL2 SDF SMILES Flexibase

41537802

Analogs

41537806
41537795
41537799
13550464

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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)	4.92	12.74	-65	1	5	0	65	452.62	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	11.99	-44.17	2	5	1	62	453.628	7	↓ MOL2 SDF SMILES Flexibase

41537806

Analogs

41537787
41537791
41537795

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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)	4.92	13.09	-70.17	1	5	0	65	452.62	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.92	12.34	-49.14	2	5	1	62	453.628	7	↓ MOL2 SDF SMILES Flexibase

41537810

Analogs

41537814
41537504
41537508

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Popular Name: methyl methyl

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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)	3.39	11.06	-66.9	1	7	0	91	454.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.31	-49.7	2	7	1	88	455.556	8	↓ MOL2 SDF SMILES Flexibase

41537814

Analogs

41537504
41537508
41537810

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Popular Name: methyl methyl

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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)	3.39	11.41	-74.13	1	7	0	91	454.548	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.39	10.66	-56.85	2	7	1	88	455.556	8	↓ MOL2 SDF SMILES Flexibase

41537842

Analogs

41537846
41537535
41537539
20135632

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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)	3.22	9.95	-73.94	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.06	-46.45	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537846

Analogs

40067430
40067432
41537535
41537539

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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)	3.22	10.04	-75.14	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.22	9.14	-48.53	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537850

Analogs

41537854
41537543
41537547
20057865

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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)	3.25	9.74	-64.23	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	8.97	-44.33	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537854

Analogs

41537543
41537547
41537850

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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)	3.25	10.08	-68.69	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.25	9.33	-48.95	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537858

Analogs

41537862
19938521

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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	10.65	-64.01	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	9.9	-44.21	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537862

Analogs

41537858
19938522

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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	11	-68.41	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.62	10.25	-48.75	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537865

Analogs

41537869
41537559
41537563

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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)	3.99	11.27	-64.78	1	6	0	74	454.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.51	-44.51	2	6	1	71	455.6	8	↓ MOL2 SDF SMILES Flexibase

41537869

Analogs

41537559
41537563
41537865

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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)	3.99	11.69	-68.52	1	6	0	74	454.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	10.94	-48.53	2	6	1	71	455.6	8	↓ MOL2 SDF SMILES Flexibase

41537873

Analogs

41537877
41537567
41537571
20234331

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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)	3.89	11.24	-63.94	1	6	0	74	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.49	-44.44	2	6	1	71	453.584	9	↓ MOL2 SDF SMILES Flexibase

41537877

Analogs

41537567
41537571
41537873

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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)	3.89	11.59	-68.43	1	6	0	74	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.89	10.84	-48.78	2	6	1	71	453.584	9	↓ MOL2 SDF SMILES Flexibase

41537881

Analogs

41537885
20264794

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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)	4.13	11.46	-63.78	1	6	0	74	454.592	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	10.71	-44.02	2	6	1	71	455.6	9	↓ MOL2 SDF SMILES Flexibase

41537885

Analogs

41537881
20264794

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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)	4.13	11.8	-68.17	1	6	0	74	454.592	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.13	11.05	-48.55	2	6	1	71	455.6	9	↓ MOL2 SDF SMILES Flexibase

41537889

Analogs

41537893
19939446

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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)	3.27	9.73	-65.42	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	8.97	-45.19	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537893

Analogs

41537889
20171024

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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)	3.27	10.08	-71.93	1	6	0	74	426.538	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.27	9.33	-51.68	2	6	1	71	427.546	7	↓ MOL2 SDF SMILES Flexibase

41537897

Analogs

41537902
41537590
41537593
20233262

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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)	3.65	10.65	-65.17	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	9.9	-45.15	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537902

Analogs

41537590
41537593
41537897

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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)	3.65	11	-71.84	1	6	0	74	440.565	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.65	10.25	-51.6	2	6	1	71	441.573	8	↓ MOL2 SDF SMILES Flexibase

41537906

Analogs

41537910
41537597
41537600
20192517

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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)	4.01	11.32	-65.31	1	6	0	74	454.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	10.56	-45.76	2	6	1	71	455.6	8	↓ MOL2 SDF SMILES Flexibase

41537910

Analogs

41537597
41537600
41537906

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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)	4.01	11.76	-70.1	1	6	0	74	454.592	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.01	11	-50.46	2	6	1	71	455.6	8	↓ MOL2 SDF SMILES Flexibase

41537914

Analogs

41537918
40067317
40067319
19938380

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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)	4.15	11.45	-64.97	1	6	0	74	454.592	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	10.7	-45.01	2	6	1	71	455.6	9	↓ MOL2 SDF SMILES Flexibase

41537918

Analogs

40067402
40067404
19938380

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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)	4.15	11.8	-71.57	1	6	0	74	454.592	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.15	11.05	-51.51	2	6	1	71	455.6	9	↓ MOL2 SDF SMILES Flexibase

41537922

Analogs

41537925
41537613
41537618
20228380

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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)	3.92	11.24	-65.39	1	6	0	74	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.48	-45.46	2	6	1	71	453.584	9	↓ MOL2 SDF SMILES Flexibase

41537925

Analogs

33766331
33766332
41537613

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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)	3.92	11.59	-71.71	1	6	0	74	452.576	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.92	10.84	-51.71	2	6	1	71	453.584	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 545954
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 = 545954 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=545954&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": "545954"        

    });
</script>

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