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ZINC Item

Suppliers, Protomers, & Similar Substances

35636062

Analogs

38458342
38476951

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Popular Name: LS-193643 LS-193643

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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)	1.84	5.19	-15	1	5	0	64	254.293	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.84	5.54	-44.43	2	5	1	65	255.301	4	↓ MOL2 SDF SMILES Flexibase

52879239

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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	4.45	-12.84	3	4	0	68	238.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.72	-49.98	4	4	1	69	239.302	2	↓ MOL2 SDF SMILES Flexibase

52879241

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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	4.43	-11.94	3	4	0	68	238.294	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.04	4.71	-49.99	4	4	1	69	239.302	2	↓ MOL2 SDF SMILES Flexibase

52943779

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	6.64	-15.98	1	4	0	51	239.278	2	↓ MOL2 SDF SMILES Flexibase

52945177

Analogs

43460985
43460986
43461101

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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)	4.21	7.96	-11.03	1	3	0	42	322.593	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.21	7.51	-35.97	0	3	-1	40	321.585	2	↓ MOL2 SDF SMILES Flexibase

52945178

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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	7.37	-13.37	1	3	0	42	243.697	2	↓ MOL2 SDF SMILES Flexibase

52946071

Analogs

44265132
43460864
43460865
43460949
43460950

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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)	4.02	8.92	-10.09	1	3	0	42	316.202	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.02	8.46	-37.47	0	3	-1	40	315.194	3	↓ MOL2 SDF SMILES Flexibase

52946072

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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)	3.07	8.33	-12.8	1	3	0	42	237.306	3	↓ MOL2 SDF SMILES Flexibase

17142878

Analogs

43461027
43461066
44265062
44265223
44265271

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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)	4.71	9.65	-15.04	1	3	0	42	338.208	2	↓ MOL2 SDF SMILES Flexibase

17142879

Analogs

43460958

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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)	4.76	9.55	-13.98	1	3	0	42	324.181	1	↓ MOL2 SDF SMILES Flexibase

17971255

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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)	0.90	1.03	-46.53	1	7	-1	103	359.84	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.55	-18.47	2	7	0	105	360.848	4	↓ MOL2 SDF SMILES Flexibase

20358131

Analogs

43460823
43461090
43461112

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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	0.43	-18.52	2	4	0	62	228.049	1	↓ MOL2 SDF SMILES Flexibase

21528355

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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)	3.13	7.07	-15.8	1	4	0	51	271.345	5	↓ MOL2 SDF SMILES Flexibase

21528357

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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)	2.81	7.8	-19.43	1	5	0	62	318.446	4	↓ MOL2 SDF SMILES Flexibase

21528359

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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)	2.81	7.69	-19.52	1	5	0	62	318.446	4	↓ MOL2 SDF SMILES Flexibase

54435050

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)	2.63	5.28	-9.27	1	4	0	51	284.157	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.63	4.83	-35.53	0	4	-1	49	283.149	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.63	5.77	-31.76	2	4	1	52	285.165	5	↓ MOL2 SDF SMILES Flexibase

13282303

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Popular Name: LS-80163 LS-80163

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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)	2.40	6.7	-18.39	2	5	0	63	240.266	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.19	-31.32	3	5	1	64	241.274	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.40	7.46	-94.44	4	5	2	65	242.282	2	↓ MOL2 SDF SMILES Flexibase

13282304

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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)	2.82	10.55	-12.7	0	6	0	77	254.249	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	11	-28.59	1	6	1	78	255.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.82	11.26	-103.9	2	6	2	79	256.265	2	↓ MOL2 SDF SMILES Flexibase

54668107

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	8.31	-11.46	1	3	0	42	257.381	2	↓ MOL2 SDF SMILES Flexibase

54669328

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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)	3.94	8.74	-7.96	1	3	0	42	328.213	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.05	-41.13	0	3	-1	40	327.205	1	↓ MOL2 SDF SMILES Flexibase

54669330

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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)	3.94	8.74	-7.96	1	3	0	42	328.213	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.94	8.05	-41.14	0	3	-1	40	327.205	1	↓ MOL2 SDF SMILES Flexibase

54669331

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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	8.15	-11.2	1	3	0	42	249.317	1	↓ MOL2 SDF SMILES Flexibase

54669332

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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	8.15	-11.19	1	3	0	42	249.317	1	↓ MOL2 SDF SMILES Flexibase

54701369

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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)	2.11	2.39	-9.07	2	4	0	62	270.13	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.11	1.88	-35.83	1	4	-1	60	269.122	2	↓ MOL2 SDF SMILES Flexibase

54701370

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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)	1.15	1.79	-12.04	2	4	0	62	191.234	2	↓ MOL2 SDF SMILES Flexibase

54711010

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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)	2.38	5.07	-9.39	1	3	0	42	260.522	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.38	4.62	-32.8	0	3	-1	40	259.514	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	5.13	-6.2	1	3	0	42	260.522	2	↓ MOL2 SDF SMILES Flexibase

54711012

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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)	1.42	4.47	-11.93	1	3	0	42	181.626	2	↓ MOL2 SDF SMILES Flexibase

13544242

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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)	3.16	8.08	-17.44	2	7	0	97	370.434	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.16	7.62	-46.39	1	7	-1	95	369.426	7	↓ MOL2 SDF SMILES Flexibase

57998320

Analogs

43461034
43461056

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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)	4.51	7.9	-12.45	1	4	0	51	332.201	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.51	7.47	-42.28	0	4	-1	49	331.193	4	↓ MOL2 SDF SMILES Flexibase

57998321

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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)	3.51	7.45	-50.19	1	5	-1	82	317.122	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.51	7.03	-91.4	0	5	-2	80	316.114	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.51	7.93	-57.52	2	5	0	83	318.13	2	↓ MOL2 SDF SMILES Flexibase

58305499

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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)	1.48	6.77	-40.02	1	6	0	63	312.373	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.48	5.05	-13.85	1	6	0	63	312.373	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.48	7.35	-53.13	2	6	1	64	313.381	6	↓ MOL2 SDF SMILES Flexibase

61415680

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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)	3.86	7.69	-12.65	1	4	0	54	325.169	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.86	6.63	-40.94	0	4	-1	53	324.161	1	↓ MOL2 SDF SMILES Flexibase

61415681

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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)	3.37	5.3	-15.15	1	5	0	67	326.157	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	4.88	-42.78	0	5	-1	66	325.149	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	5.77	-34.8	2	5	1	69	327.165	1	↓ MOL2 SDF SMILES Flexibase

61415682

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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)	3.58	7.24	-11.92	1	4	0	54	325.169	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	6.82	-40.66	0	4	-1	53	324.161	1	↓ MOL2 SDF SMILES Flexibase

61415684

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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)	2.91	7.09	-15.64	1	4	0	54	246.273	1	↓ MOL2 SDF SMILES Flexibase

61415686

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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)	2.60	7.24	-20.66	1	4	0	54	246.273	1	↓ MOL2 SDF SMILES Flexibase

61415688

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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	4.72	-18.46	1	5	0	67	247.261	1	↓ MOL2 SDF SMILES Flexibase

61415690

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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)	2.63	6.65	-15.05	1	4	0	54	246.273	1	↓ MOL2 SDF SMILES Flexibase

61445073

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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)	2.71	4	-14.77	1	5	0	64	305.135	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	3.57	-43.07	0	5	-1	62	304.127	2	↓ MOL2 SDF SMILES Flexibase

61445076

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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)	1.75	3.4	-18.14	1	5	0	64	226.239	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.75	2.97	-48.57	0	5	-1	62	225.231	2	↓ MOL2 SDF SMILES Flexibase

13678126

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44265209

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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)	2.32	4.65	-13.88	1	5	0	67	247.261	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.32	4.21	-49.4	0	5	-1	66	246.253	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	4.92	-41.41	2	5	1	69	248.269	1	↓ MOL2 SDF SMILES Flexibase

13679495

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPM-1-B	Methionine Aminopeptidase (cluster #1 Of 3), Bacterial	Bacteria	78	0.71	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AMPM_ECOLI	P0AE18	Methionine Aminopeptidase, Ecoli	78	0.71	Binding ≤ 1μM
AMPM_ECOLI	P0AE18	Methionine Aminopeptidase, Ecoli	78	0.71	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)	1.45	3.21	-13.64	1	4	0	54	202.242	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.45	3.5	-41.89	2	4	1	56	203.25	1	↓ MOL2 SDF SMILES Flexibase

13683703

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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)	0.90	1.02	-47.06	1	7	-1	103	359.84	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.90	1.54	-19.1	2	7	0	105	360.848	4	↓ MOL2 SDF SMILES Flexibase

13683711

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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	8.08	-44.49	1	5	-1	73	355.83	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.6	-10.87	2	5	0	74	356.838	4	↓ MOL2 SDF SMILES Flexibase

13684520

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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)	3.07	8.05	-44.36	0	7	-1	79	419.914	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.07	8.57	-14.35	1	7	0	80	420.922	8	↓ MOL2 SDF SMILES Flexibase

4171682

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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)	2.32	3.85	-50.36	0	5	-1	74	286.336	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	-5.05	-47.71	2	5	1	76	288.352	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.32	-5.17	-20.66	1	5	0	75	287.344	3	↓ MOL2 SDF SMILES Flexibase

15936296

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15936297

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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)	1.51	4.92	-16.64	1	6	0	71	306.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	4.47	-51.18	0	6	-1	69	305.383	4	↓ MOL2 SDF SMILES Flexibase

15936297

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15936296

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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)	1.51	4.79	-17.13	1	6	0	71	306.391	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.51	4.35	-52.47	0	6	-1	69	305.383	4	↓ MOL2 SDF SMILES Flexibase

69051908

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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	4.61	-15.86	2	4	0	65	244.323	1	↓ MOL2 SDF SMILES Flexibase

62666558

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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)	4.14	8.07	-8.13	1	3	0	42	306.138	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	6.87	-39.32	0	3	-1	40	305.13	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 20319
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 = 20319 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=20319&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": "20319"        

    });
</script>

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