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ZINC Item

Suppliers, Protomers, & Similar Substances

19999332

Analogs

40046417
40046418
40115760
40115762

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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)	1.10	6.05	-80.04	3	8	0	117	429.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.51	-65.11	2	8	-1	116	428.49	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	5.23	-60.55	4	8	1	114	430.506	9	↓ MOL2 SDF SMILES Flexibase

19999335

Analogs

40046417
40046418
40115760
40115762

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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)	1.10	6.08	-78.97	3	8	0	117	429.498	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.10	3.53	-65.42	2	8	-1	116	428.49	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.10	5.26	-60.39	4	8	1	114	430.506	9	↓ MOL2 SDF SMILES Flexibase

19999595

Analogs

41537567
41537571
41537873
41537877

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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)	2.98	9.93	-71.48	1	6	0	74	412.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.39	-57.81	0	6	-1	73	411.503	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.11	-50.29	2	6	1	71	413.519	9	↓ MOL2 SDF SMILES Flexibase

19999598

Analogs

41537567
41537571
41537873
41537877

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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)	2.98	9.86	-72.29	1	6	0	74	412.511	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.98	7.33	-57.36	0	6	-1	73	411.503	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.04	-50.88	2	6	1	71	413.519	9	↓ MOL2 SDF SMILES Flexibase

19999601

Analogs

40046353
40046354
40067564
40067567
40067681

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	9.68	-73.39	1	6	0	74	414.527	9	↓ MOL2 SDF SMILES Flexibase

19999604

Analogs

40046353
40046354
40067564
40067567
40067681

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.99	10.21	-75.3	1	6	0	74	414.527	9	↓ MOL2 SDF SMILES Flexibase

19999607

Analogs

41537551
41537555
41537858
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)	2.72	9.34	-71.4	1	6	0	74	400.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.8	-57.9	0	6	-1	73	399.492	8	↓ MOL2 SDF SMILES Flexibase

19999610

Analogs

41537551
41537555
41537858
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)	2.72	9.27	-71.04	1	6	0	74	400.5	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.72	6.73	-57.65	0	6	-1	73	399.492	8	↓ MOL2 SDF SMILES Flexibase

4170246

Analogs

4170249
16741400
16741401
40067484
40067487

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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)	4.43	0.98	-11.17	1	4	0	57	367.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	0.81	-15.88	0	4	0	54	367.47	6	↓ MOL2 SDF SMILES Flexibase

4170249

Analogs

16741400
16741401
40067484
40067487
40067889

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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)	4.43	0.88	-11.2	1	4	0	57	367.47	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.85	0.71	-16.19	0	4	0	54	367.47	6	↓ MOL2 SDF SMILES Flexibase

41538018

Analogs

41538022
41538099
41538103
16741396
16741397

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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)	2.28	6.69	-58.13	0	4	-1	60	298.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	5.93	-12.18	1	4	0	58	299.351	3	↓ MOL2 SDF SMILES Flexibase

41538022

Analogs

41538099
41538103
16741396
16741397
16741479

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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)	2.28	6.6	-58.63	0	4	-1	60	298.343	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.28	5.85	-12.35	1	4	0	58	299.351	3	↓ MOL2 SDF SMILES Flexibase

41538026

Analogs

41538030
16741394
40046339
40046340
40046415

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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)	2.39	6.87	-56.4	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.12	-11.5	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538030

Analogs

16741394
40046339
40046340
40046415

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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)	2.39	6.85	-56.74	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	6.1	-11.52	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538033

Analogs

41538037

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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)	2.42	6.75	-54.1	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	6.01	-11.66	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538037

Analogs

41538033

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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)	2.42	6.68	-54.44	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	5.93	-11.74	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538041

Analogs

41538045
40067519
40067522
15920175
15920176

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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)	2.44	6.75	-55.43	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	6	-12.75	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538045

Analogs

40067519
40067522
15920175
15920176
41538041

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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)	2.44	6.68	-55.98	0	4	-1	60	316.333	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.44	5.93	-13.04	1	4	0	58	317.341	3	↓ MOL2 SDF SMILES Flexibase

41538050

Analogs

41538054
6554134
6554159
40067115

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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)	2.93	7.2	-54.16	0	4	-1	60	332.788	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	6.44	-11.26	1	4	0	58	333.796	3	↓ MOL2 SDF SMILES Flexibase

41538054

Analogs

6554134
6554159
40067115

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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)	2.93	7.11	-54.51	0	4	-1	60	332.788	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	6.36	-11.34	1	4	0	58	333.796	3	↓ MOL2 SDF SMILES Flexibase

41538058

Analogs

41538062
40046277
40046278
40067490
40067494

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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)	2.96	7.21	-55.21	0	4	-1	60	332.788	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.46	-12.28	1	4	0	58	333.796	3	↓ MOL2 SDF SMILES Flexibase

41538062

Analogs

40046277
40046278
40067490
40067494
15920165

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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)	2.96	7.12	-55.71	0	4	-1	60	332.788	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	6.38	-12.43	1	4	0	58	333.796	3	↓ MOL2 SDF SMILES Flexibase

41538066

Analogs

41538071
40046289
40046290
40067059
40067061

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	7.65	-51.93	0	4	-1	60	367.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	6.9	-11.66	1	4	0	58	368.241	3	↓ MOL2 SDF SMILES Flexibase

41538071

Analogs

40046289
40046290
40067264
40067267
40067525

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.56	7.57	-52.29	0	4	-1	60	367.233	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	6.82	-11.74	1	4	0	58	368.241	3	↓ MOL2 SDF SMILES Flexibase

41538075

Analogs

41538079
6382858
6382861
40046281

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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)	2.21	7.39	-52.39	0	7	-1	106	343.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.64	-14.08	1	7	0	103	344.348	4	↓ MOL2 SDF SMILES Flexibase

41538079

Analogs

6382858
6382861
40046281

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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)	2.21	7.32	-52.6	0	7	-1	106	343.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.21	6.57	-13.98	1	7	0	103	344.348	4	↓ MOL2 SDF SMILES Flexibase

41538083

Analogs

41538087
40046283
40046284
40067508
40067511

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.3	-54.09	0	4	-1	60	377.239	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.56	-11.19	1	4	0	58	378.247	3	↓ MOL2 SDF SMILES Flexibase

41538087

Analogs

40046283
40046284
40067508
40067511
15920217

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.06	7.22	-54.4	0	4	-1	60	377.239	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.49	-11.29	1	4	0	58	378.247	3	↓ MOL2 SDF SMILES Flexibase

41538091

Analogs

41538095
6621479
6621489
40046285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	7.4	-54.52	0	7	-1	106	343.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.65	-16.08	1	7	0	103	344.348	4	↓ MOL2 SDF SMILES Flexibase

41538095

Analogs

6621479
6621489
40046285

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	7.32	-55.08	0	7	-1	106	343.34	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.24	6.57	-16.27	1	7	0	103	344.348	4	↓ MOL2 SDF SMILES Flexibase

41538099

Analogs

41538103
16741396
16741397
16741400

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.37	-58.59	0	4	-1	60	312.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.62	-12.28	1	4	0	58	313.378	3	↓ MOL2 SDF SMILES Flexibase

41538103

Analogs

16741396
16741397
16741400

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	7.26	-58.83	0	4	-1	60	312.37	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.73	6.51	-12.36	1	4	0	58	313.378	3	↓ MOL2 SDF SMILES Flexibase

41538107

Analogs

41538111
41538115
41538119
4170246
4170249

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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)	3.79	8.62	-58.36	0	4	-1	60	340.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.87	-12.05	1	4	0	58	341.432	4	↓ MOL2 SDF SMILES Flexibase

41538111

Analogs

41538115
41538119
4170246
4170249

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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)	3.79	8.51	-58.63	0	4	-1	60	340.424	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.79	7.76	-12.04	1	4	0	58	341.432	4	↓ MOL2 SDF SMILES Flexibase

41538115

Analogs

41538119
4170246
4170249

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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	9.02	-58.45	0	4	-1	60	354.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	8.27	-12.04	1	4	0	58	355.459	4	↓ MOL2 SDF SMILES Flexibase

41538119

Analogs

4170246
4170249

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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	8.91	-58.71	0	4	-1	60	354.451	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.98	8.16	-11.98	1	4	0	58	355.459	4	↓ MOL2 SDF SMILES Flexibase

41538124

Analogs

41538129
33783818
33783819
40046341

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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)	2.45	7.33	-59.06	0	6	-1	87	356.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.58	-16.41	1	6	0	84	357.387	5	↓ MOL2 SDF SMILES Flexibase

41538129

Analogs

33783818
33783819
40046341

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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)	2.45	7.24	-59.74	0	6	-1	87	356.379	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.45	6.49	-16.61	1	6	0	84	357.387	5	↓ MOL2 SDF SMILES Flexibase

41538156

Analogs

41538160
4901748
4901760
40046379
40046380

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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)	2.29	5.88	-60.71	0	5	-1	70	328.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	4.99	-11.98	1	5	0	67	329.377	4	↓ MOL2 SDF SMILES Flexibase

41538160

Analogs

4901748
4901760
40046379
40046380
40046381

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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)	2.29	5.88	-60.64	0	5	-1	70	328.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.29	4.98	-11.94	1	5	0	67	329.377	4	↓ MOL2 SDF SMILES Flexibase

41538164

Analogs

41538168
16742398
16742399
6694662

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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)	2.31	5.98	-57.49	0	5	-1	70	328.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.23	-12.55	1	5	0	67	329.377	4	↓ MOL2 SDF SMILES Flexibase

41538168

Analogs

16742398
16742399
6694662

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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)	2.31	5.91	-57.83	0	5	-1	70	328.369	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.31	5.16	-12.58	1	5	0	67	329.377	4	↓ MOL2 SDF SMILES Flexibase

41538172

Analogs

41538175
6294555
6294556
6294559

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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)	2.69	6.93	-57.41	0	5	-1	70	342.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.18	-12.45	1	5	0	67	343.404	5	↓ MOL2 SDF SMILES Flexibase

41538175

Analogs

6294555
6294556
6294559

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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)	2.69	6.81	-57.48	0	5	-1	70	342.396	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.69	6.06	-12.26	1	5	0	67	343.404	5	↓ MOL2 SDF SMILES Flexibase

41538179

Analogs

41538184

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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)	3.05	7.53	-57.34	0	5	-1	70	356.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.8	-12.98	1	5	0	67	357.431	5	↓ MOL2 SDF SMILES Flexibase

41538184

Analogs

41538179

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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)	3.05	7.56	-57.65	0	5	-1	70	356.423	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.05	6.85	-12.13	1	5	0	67	357.431	5	↓ MOL2 SDF SMILES Flexibase

41538188

Analogs

41538192
33751886
40046349
40046350
40046353

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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)	2.95	7.5	-57.06	0	5	-1	70	354.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.75	-12.31	1	5	0	67	355.415	6	↓ MOL2 SDF SMILES Flexibase

41538192

Analogs

40046349
40046350
40046353
40046354
40067334

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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)	2.95	7.42	-57.52	0	5	-1	70	354.407	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.95	6.67	-12.41	1	5	0	67	355.415	6	↓ MOL2 SDF SMILES Flexibase

41538197

Analogs

41538201
6294555
6294564
40046347

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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)	3.19	7.73	-57.08	0	5	-1	70	356.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.98	-12.17	1	5	0	67	357.431	6	↓ MOL2 SDF SMILES Flexibase

41538201

Analogs

6294555
6294564
40046347

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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)	3.19	7.61	-57.18	0	5	-1	70	356.423	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.19	6.86	-12.07	1	5	0	67	357.431	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 59461
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 = 59461 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=59461&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": "59461"        

    });
</script>

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