ZINC 12

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ZINC Item

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50905977

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)	2.72	7.26	-37.28	3	3	1	43	234.367	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.72	7.72	-96.17	4	3	2	45	235.375	4	↓ MOL2 SDF SMILES Flexibase

50905998

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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)	3.10	8.17	-37.42	2	3	1	29	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	8.64	-95.41	3	3	2	31	249.402	5	↓ MOL2 SDF SMILES Flexibase

50906000

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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	8.97	-37.11	2	3	1	29	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	9.43	-95.93	3	3	2	31	263.429	6	↓ MOL2 SDF SMILES Flexibase

50906002

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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)	3.98	9.72	-37	2	3	1	29	276.448	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.98	10.21	-96.61	3	3	2	31	277.456	7	↓ MOL2 SDF SMILES Flexibase

19436917

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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)	2.16	7.55	-51.84	1	4	1	44	269.752	4	↓ MOL2 SDF SMILES Flexibase

53650763

Analogs

43893504
43893506
43893507
43893509
43893511

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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	5.53	-42.63	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.37	-121.16	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53650766

Analogs

43893504
43893506
43893507
43893509
43893511

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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	5.58	-39.17	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.21	7.48	-118.39	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53651217

Analogs

43893511
43893513
43893515
43893516
43893656

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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)	1.71	6.3	-43.44	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	8.14	-123.66	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53651220

Analogs

43893511
43893513
43893515
43893516
43893656

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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)	1.71	6.32	-40.01	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.71	8.25	-120.89	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53651633

Analogs

43893504
43893506
43893507
43893509
43893511

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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)	1.86	6.02	-41.08	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	7.89	-120.5	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53651635

Analogs

43893504
43893506
43893507
43893509
43893511

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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)	1.86	6.03	-37.28	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.86	8.02	-116.57	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53652639

Analogs

43893511
43893513
43893515
43893516
43893656

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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)	2.37	6.42	-38.92	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.3	-117.48	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53652642

Analogs

43893706
43893708
43893710
43893712

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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)	2.37	6.49	-35.48	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.37	8.41	-115.28	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53653077

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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)	1.96	6.93	-42.61	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.82	-125.07	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53653081

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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)	1.96	7.01	-39.96	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	8.94	-121.25	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53653531

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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)	0.82	5.3	-33.15	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.67	-41.67	2	4	1	42	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	6.51	-118.63	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

53653535

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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)	0.82	5.34	-34.35	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	4.7	-39.62	2	4	1	42	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.82	6.62	-119.53	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

53654072

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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)	1.09	4.97	-40.67	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.2	-105.34	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53654077

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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)	1.09	4.9	-41.3	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	7.12	-105.96	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase

53654647

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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	5.72	-41.61	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.96	-107.16	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53654648

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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	5.65	-42.35	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.59	7.87	-107.84	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase

53655470

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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)	1.74	5.5	-39.43	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.72	-104.83	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53655475

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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)	1.74	5.42	-40.04	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	7.63	-105.66	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase

53657163

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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)	2.25	5.91	-38.03	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.15	-104.32	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53657170

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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)	2.25	5.84	-38.71	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	8.06	-104.9	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase

53657833

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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)	1.83	6.42	-41.59	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.65	-108.23	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53657835

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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)	1.83	6.35	-42.32	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.83	8.56	-108.83	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase

53658457

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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)	0.70	4.11	-40.79	2	4	1	42	264.393	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.99	-39.39	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.34	-106.19	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

53658460

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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)	0.70	4.04	-41.47	2	4	1	42	264.393	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	5.03	-39.06	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.70	6.25	-106.18	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase

53658984

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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)	1.09	7.14	-101.24	3	3	2	34	235.375	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.09	4.91	-40.21	2	3	1	33	234.367	5	↓ MOL2 SDF SMILES Flexibase

53659380

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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	7.98	-103.41	3	3	2	34	249.402	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.59	5.73	-41.46	2	3	1	33	248.394	6	↓ MOL2 SDF SMILES Flexibase

53659746

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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)	1.74	7.75	-101.19	3	3	2	34	249.402	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.74	5.51	-39.37	2	3	1	33	248.394	5	↓ MOL2 SDF SMILES Flexibase

53660482

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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)	2.25	8.08	-100.52	3	3	2	34	263.429	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.25	5.85	-37.82	2	3	1	33	262.421	5	↓ MOL2 SDF SMILES Flexibase

53660739

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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)	1.83	8.59	-104	3	3	2	34	263.429	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.35	-41.17	2	3	1	33	262.421	6	↓ MOL2 SDF SMILES Flexibase

53660944

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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)	0.70	6.35	-101.22	3	4	2	43	265.401	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	5.01	-39.11	2	4	1	39	264.393	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.70	4.12	-40.62	2	4	1	42	264.393	7	↓ MOL2 SDF SMILES Flexibase

36754428

Analogs

44513468

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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)	1.78	2.59	-43.45	3	3	1	44	275.203	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.78	4.53	-31.46	3	3	1	43	275.203	2	↓ MOL2 SDF SMILES Flexibase

36754454

Analogs

36790526
36790527
37092743
36192026

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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)	0.79	1.9	-46.21	3	3	1	44	226.731	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.79	3.84	-43.47	3	3	1	43	226.731	2	↓ MOL2 SDF SMILES Flexibase

36869126

Analogs

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Popular Name: ethyl ethyl

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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)	2.66	8.4	-38.84	1	4	1	44	283.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.34	-6.19	0	4	0	42	282.771	5	↓ MOL2 SDF SMILES Flexibase

36869127

Analogs

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Popular Name: ethyl ethyl

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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)	2.66	8.48	-41.33	1	4	1	44	283.779	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.66	6.42	-8.27	0	4	0	42	282.771	5	↓ MOL2 SDF SMILES Flexibase

37083306

Analogs

5720768

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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)	3.30	7.91	-39.3	1	2	1	17	239.77	3	↓ MOL2 SDF SMILES Flexibase

37083307

Analogs

5720768

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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)	3.30	8.02	-39.71	1	2	1	17	239.77	3	↓ MOL2 SDF SMILES Flexibase

57920473

Analogs

39693498
39693499

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Popular Name: tert-butyl tert-butyl

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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)	1.20	5.21	-45.92	3	7	1	85	363.482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	2.97	-11.79	2	7	0	84	362.474	8	↓ MOL2 SDF SMILES Flexibase

57920480

Analogs

39693498
39693499

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Popular Name: tert-butyl tert-butyl

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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)	1.20	5.12	-45.83	3	7	1	85	363.482	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.20	2.9	-11.5	2	7	0	84	362.474	8	↓ MOL2 SDF SMILES Flexibase

57920961

Analogs

39693430
39693431

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Popular Name: tert-butyl tert-butyl

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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)	2.22	5.63	-51.11	3	7	1	85	397.927	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	3.39	-12.13	2	7	0	84	396.919	8	↓ MOL2 SDF SMILES Flexibase

57920968

Analogs

39693430
39693431

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Popular Name: tert-butyl tert-butyl

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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)	2.22	5.54	-50.97	3	7	1	85	397.927	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.22	3.32	-11.82	2	7	0	84	396.919	8	↓ MOL2 SDF SMILES Flexibase

58344077

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)	2.10	7	-47.09	2	5	1	56	306.43	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.10	4.74	-8.36	1	5	0	54	305.422	6	↓ MOL2 SDF SMILES Flexibase

1385153

Analogs

34959108
36789043
36790526
36790527
37092743

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104290-1-O	Neuronal Acetylcholine Receptor; Alpha4/beta2 (cluster #1 Of 4), Other	Other	14	0.79	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	14	0.79	Binding ≤ 1μM
Z104290	Z104290	Neuronal Acetylcholine Receptor; Alpha4/beta2	14	0.79	Binding ≤ 10μM

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)	2.43	0.33	-41.46	1	2	1	17	211.716	2	↓ MOL2 SDF SMILES Flexibase

1385154

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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)	2.54	8.47	-52.97	1	4	1	44	283.779	5	↓ MOL2 SDF SMILES Flexibase

62844018

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)	0.93	7.51	-67.57	1	5	0	81	259.309	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.93	5.36	-57.43	0	5	-1	80	258.301	3	↓ MOL2 SDF SMILES Flexibase

62846263

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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)	1.26	7.96	-66.3	1	5	0	81	273.336	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.26	5.87	-56.11	0	5	-1	80	272.328	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16486
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 = 16486 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16486&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": "16486"        

    });
</script>

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