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Quick Search ZINC ID or SMILES

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ZINC Item

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5781680

Analogs

27550014
27550019
27554227
27554229
27554562

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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	-0.28	-41.26	2	1	1	16	174.267	1	↓ MOL2 SDF SMILES Flexibase

44240573

Analogs

58040487
20285723

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Popular Name: isopropyl isopropyl

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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)	1.17	2.25	-45.29	3	4	1	55	185.247	3	↓ MOL2 SDF SMILES Flexibase

61701203

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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)	2.61	5.96	-47.08	3	5	1	74	234.279	3	↓ MOL2 SDF SMILES Flexibase

44243555

Analogs

36265508

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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)	1.37	0.77	-47.97	3	5	1	76	319.204	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.37	0.54	-38.75	2	5	0	78	318.196	3	↓ MOL2 SDF SMILES Flexibase

34894329

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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)	1.66	6.2	-86.61	4	2	2	32	204.317	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.66	5.8	-36.19	3	2	1	30	203.309	2	↓ MOL2 SDF SMILES Flexibase

34894425

Analogs

34986601
34986716
34987000

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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	8.73	-40.67	1	1	1	4	226.702	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.25	6.17	-3.14	0	1	0	3	225.694	1	↓ MOL2 SDF SMILES Flexibase

34894426

Analogs

34986596
34986597

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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)	2.74	8.28	-41.94	1	1	1	4	210.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.73	-4.07	0	1	0	3	209.239	1	↓ MOL2 SDF SMILES Flexibase

34894427

Analogs

34986999

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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	10.41	-37.99	1	1	1	4	224.327	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.66	7.86	-3.51	0	1	0	3	223.319	1	↓ MOL2 SDF SMILES Flexibase

34894428

Analogs

34986592

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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)	2.74	8.18	-36.71	1	1	1	4	210.247	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.74	5.62	-3.48	0	1	0	3	209.239	1	↓ MOL2 SDF SMILES Flexibase

34894429

Analogs

34986828

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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)	3.02	8.85	-38.84	1	1	1	4	206.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.31	-2.8	0	1	0	3	205.276	1	↓ MOL2 SDF SMILES Flexibase

34894430

Analogs

34986828

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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)	3.02	8.85	-38.85	1	1	1	4	206.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.31	-2.8	0	1	0	3	205.276	1	↓ MOL2 SDF SMILES Flexibase

34894431

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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)	3.02	8.84	-39.49	1	1	1	4	206.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.3	-2.6	0	1	0	3	205.276	1	↓ MOL2 SDF SMILES Flexibase

34894432

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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)	3.02	8.84	-39.42	1	1	1	4	206.284	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.3	-2.61	0	1	0	3	205.276	1	↓ MOL2 SDF SMILES Flexibase

34894433

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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	9.26	-48.56	1	4	1	50	253.709	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.05	6.7	-6.31	0	4	0	49	252.701	2	↓ MOL2 SDF SMILES Flexibase

34894434

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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	9.47	-47.62	1	7	1	96	298.706	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.93	6.91	-5.66	0	7	0	95	297.698	3	↓ MOL2 SDF SMILES Flexibase

34894435

Analogs

34986723

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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)	3.77	8.92	-35.58	1	1	1	4	243.157	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.77	6.37	-2.46	0	1	0	3	242.149	1	↓ MOL2 SDF SMILES Flexibase

48631718

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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)	-0.12	1.3	-51.69	3	4	1	55	171.22	3	↓ MOL2 SDF SMILES Flexibase

52812987

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.88	5.28	-47.32	3	6	1	87	235.267	3	↓ MOL2 SDF SMILES Flexibase

52831499

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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)	0.67	2.68	-44.05	3	4	1	54	177.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.84	-86.03	4	4	2	56	178.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.67	2.85	-89.99	4	4	2	56	178.239	2	↓ MOL2 SDF SMILES Flexibase

52858541

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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	5.23	-48.06	3	3	1	52	234.71	2	↓ MOL2 SDF SMILES Flexibase

52858544

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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)	1.70	2	-45.15	5	4	1	72	252.725	3	↓ MOL2 SDF SMILES Flexibase

52905725

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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)	2.61	5.44	-41.84	3	3	1	52	234.71	2	↓ MOL2 SDF SMILES Flexibase

52905727

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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)	1.67	1.43	-50.41	5	4	1	72	252.725	3	↓ MOL2 SDF SMILES Flexibase

52943796

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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)	2.59	5.46	-52.39	3	4	1	55	247.318	3	↓ MOL2 SDF SMILES Flexibase

52945269

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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)	2.36	5.05	-45.99	3	3	1	46	251.737	3	↓ MOL2 SDF SMILES Flexibase

52946089

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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)	2.67	6.41	-47.83	3	3	1	46	245.346	4	↓ MOL2 SDF SMILES Flexibase

71790433

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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)	0.00	-1.11	-39.6	3	2	1	37	100.141	0	↓ MOL2 SDF SMILES Flexibase

71790434

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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)	0.00	-1.11	-39.6	3	2	1	37	100.141	0	↓ MOL2 SDF SMILES Flexibase

71790435

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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)	1.64	4.8	-38.1	2	2	1	25	190.266	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.64	2.31	-4.81	1	2	0	23	189.258	2	↓ MOL2 SDF SMILES Flexibase

36330709

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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	4.51	-55.47	3	5	1	64	261.301	2	↓ MOL2 SDF SMILES Flexibase

36337308

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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)	0.60	-1.22	-54.16	5	7	1	111	295.344	3	↓ MOL2 SDF SMILES Flexibase

36867615

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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)	-0.75	-1.58	-46.86	5	7	1	107	210.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.29	-3.25	-60.05	4	7	0	110	209.209	2	↓ MOL2 SDF SMILES Flexibase

36867691

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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)	-0.62	2.07	-47.23	3	7	1	86	238.271	2	↓ MOL2 SDF SMILES Flexibase

36869062

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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)	0.42	3.37	-56.44	3	5	1	64	235.311	3	↓ MOL2 SDF SMILES Flexibase

36870835

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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)	0.07	0.2	-55.79	3	5	1	80	259.351	3	↓ MOL2 SDF SMILES Flexibase

36870836

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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)	0.07	0.57	-61.52	3	5	1	80	259.351	3	↓ MOL2 SDF SMILES Flexibase

54435261

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.03	2.78	-47.41	3	4	1	55	213.301	6	↓ MOL2 SDF SMILES Flexibase

54668118

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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)	3.28	6.35	-48.06	3	3	1	46	265.421	3	↓ MOL2 SDF SMILES Flexibase

54700994

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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)	1.49	3.92	-40.43	3	3	1	42	194.233	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.49	4.27	-91.85	4	3	2	43	195.241	2	↓ MOL2 SDF SMILES Flexibase

54769066

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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)	0.65	1.72	-43.76	3	4	1	55	211.285	2	↓ MOL2 SDF SMILES Flexibase

54769067

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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)	0.65	1.72	-43.74	3	4	1	55	211.285	2	↓ MOL2 SDF SMILES Flexibase

56834457

Analogs

39678598
39678599
43068882

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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	13.33	-45.47	1	6	1	52	423.459	8	↓ MOL2 SDF SMILES Flexibase

58519295

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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)	5.25	16.65	-52.1	1	5	1	48	456.639	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.25	14.29	-13.37	0	5	0	47	455.631	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.25	17.03	-83.69	2	5	2	49	457.647	7	↓ MOL2 SDF SMILES Flexibase

58519715

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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)	4.23	11.28	-55.24	1	7	1	70	461.011	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.23	8.93	-14.01	0	7	0	69	460.003	8	↓ MOL2 SDF SMILES Flexibase

58519877

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)	5.92	17.17	-55.15	1	5	1	48	491.084	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.92	14.81	-13.36	0	5	0	47	490.076	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.92	17.55	-86.85	2	5	2	49	492.092	7	↓ MOL2 SDF SMILES Flexibase

58523479

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.398107171	0.45	Functional ≤ 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)	4.53	11.12	-15.32	1	5	0	58	404.539	6	↓ MOL2 SDF SMILES Flexibase

58523547

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.43	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	6.30957344	0.40	Functional ≤ 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)	4.25	11.2	-14.71	1	5	0	58	404.539	7	↓ MOL2 SDF SMILES Flexibase

58523574

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.44	Functional ≤ 10μM
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	12.5892541	0.41	Functional ≤ 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)	3.17	9.27	-15.3	1	5	0	58	376.485	5	↓ MOL2 SDF SMILES Flexibase

58523579

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	0.794328235	0.42	Functional ≤ 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)	3.97	11.32	-15.47	1	5	0	58	416.55	6	↓ MOL2 SDF SMILES Flexibase

58523597

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R-1-E	Neuropeptide Y Receptor Type 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NPY5R_HUMAN	Q15761	Neuropeptide Y Receptor Type 5, Human	1	0.45	Functional ≤ 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)	3.31	9.62	-17.64	1	5	0	58	394.475	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 3016
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 = 3016 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=3016&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": "3016"        

    });
</script>

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