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ZINC Item

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53345657

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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	9.44	-37.14	2	2	1	16	269.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.48	-41.59	2	2	1	20	269.412	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.37	10.79	-123.4	3	2	2	21	270.42	7	↓ MOL2 SDF SMILES Flexibase

53374019

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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	7.88	-44.08	2	2	1	20	273.375	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.06	8.84	-41.25	2	2	1	16	273.375	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	10.2	-128.79	3	2	2	21	274.383	7	↓ MOL2 SDF SMILES Flexibase

53374824

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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	9.47	-35.12	2	2	1	16	269.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.7	-40.22	2	2	1	20	269.412	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.30	10.84	-118.66	3	2	2	21	270.42	8	↓ MOL2 SDF SMILES Flexibase

53425332

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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	8.32	-43.14	2	2	1	20	289.83	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.58	9.29	-40.29	2	2	1	16	289.83	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	10.65	-127.63	3	2	2	21	290.838	7	↓ MOL2 SDF SMILES Flexibase

53432269

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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	8.07	-40.27	2	3	1	26	285.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.98	7.11	-43.59	2	3	1	29	285.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.43	-126.93	3	3	2	30	286.419	8	↓ MOL2 SDF SMILES Flexibase

53433058

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42442200

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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	8.17	-33.94	2	3	1	26	285.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.93	7.18	-40.98	2	3	1	29	285.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.93	9.52	-117.73	3	3	2	30	286.419	8	↓ MOL2 SDF SMILES Flexibase

53437390

Analogs

42367545

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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)	3.71	8.43	-43.11	2	2	1	20	334.281	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.71	9.4	-40.34	2	2	1	16	334.281	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	10.75	-127.8	3	2	2	21	335.289	7	↓ MOL2 SDF SMILES Flexibase

53437959

Analogs

42367495

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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)	3.69	8.58	-40.13	2	2	1	20	334.281	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.69	9.39	-33.65	2	2	1	16	334.281	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.69	10.74	-117.15	3	2	2	21	335.289	7	↓ MOL2 SDF SMILES Flexibase

53438191

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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)	3.04	7.71	-41.89	2	2	1	20	273.375	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.04	10.03	-120.68	3	2	2	21	274.383	7	↓ MOL2 SDF SMILES Flexibase

53439978

Analogs

42367597

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.33	9.43	-36.71	2	2	1	16	269.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.33	8.81	-42.65	2	2	1	20	269.412	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.33	10.79	-124.39	3	2	2	21	270.42	7	↓ MOL2 SDF SMILES Flexibase

53445243

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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)	3.60	8.33	-43.41	2	2	1	20	289.83	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.60	10.65	-129.35	3	2	2	21	290.838	7	↓ MOL2 SDF SMILES Flexibase

53446872

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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	8.41	-40.08	2	2	1	20	289.83	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.56	9.29	-33.88	2	2	1	16	289.83	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	10.65	-117.51	3	2	2	21	290.838	7	↓ MOL2 SDF SMILES Flexibase

53446979

Analogs

42367602

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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)	3.73	8.44	-43.45	2	2	1	20	334.281	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.73	10.75	-129.74	3	2	2	21	335.289	7	↓ MOL2 SDF SMILES Flexibase

53447439

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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	8.06	-38.71	2	3	1	26	285.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.96	7.1	-42.73	2	3	1	29	285.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.96	9.43	-124.49	3	3	2	30	286.419	8	↓ MOL2 SDF SMILES Flexibase

53447602

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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)	3.09	8.84	-42.62	2	2	1	16	273.375	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.09	7.88	-44.42	2	2	1	20	273.375	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.09	10.19	-130.56	3	2	2	21	274.383	7	↓ MOL2 SDF SMILES Flexibase

53447748

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.44	-37.29	2	2	1	16	269.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.35	8.47	-41.63	2	2	1	20	269.412	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.35	10.79	-123.76	3	2	2	21	270.42	7	↓ MOL2 SDF SMILES Flexibase

14569555

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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)	4.84	15.58	-23.56	2	4	0	31	438.666	15	↓ MOL2 SDF SMILES Flexibase

69847614

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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)	2.84	5.43	-42.58	5	4	1	72	326.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	5.94	-45.74	5	4	1	72	326.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.58	-130.35	6	4	2	76	327.472	8	↓ MOL2 SDF SMILES Flexibase

69847616

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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)	2.84	5.36	-44.29	5	4	1	72	326.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.12	-46.38	5	4	1	72	326.464	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.62	-130.27	6	4	2	76	327.472	8	↓ MOL2 SDF SMILES Flexibase

66182794

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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)	3.48	9.63	-37.01	2	2	1	16	269.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.42	-40.03	2	2	1	20	269.412	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.74	-123	3	2	2	21	270.42	7	↓ MOL2 SDF SMILES Flexibase

66182795

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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)	3.48	9.65	-38.13	2	2	1	16	269.412	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	8.42	-39.96	2	2	1	20	269.412	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.48	10.75	-122.99	3	2	2	21	270.42	7	↓ MOL2 SDF SMILES Flexibase

66182830

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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	9.19	-36.74	2	2	1	16	289.83	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.56	8.25	-38.18	2	2	1	20	289.83	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.56	10.57	-117.93	3	2	2	21	290.838	7	↓ MOL2 SDF SMILES Flexibase

66182832

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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	7.11	-44.81	2	3	1	29	285.411	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.98	9.42	-127.12	3	3	2	30	286.419	8	↓ MOL2 SDF SMILES Flexibase

66182833

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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)	3.72	8.66	-44.61	2	3	1	29	313.465	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.72	10.98	-127.02	3	3	2	30	314.473	9	↓ MOL2 SDF SMILES Flexibase

66182834

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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	9.16	-39.29	2	2	1	20	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	11.51	-119.52	3	2	2	21	284.447	8	↓ MOL2 SDF SMILES Flexibase

66182835

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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	9.17	-39.28	2	2	1	20	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.08	11.49	-119.5	3	2	2	21	284.447	8	↓ MOL2 SDF SMILES Flexibase

66184153

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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)	3.31	7.42	-40.96	3	2	1	29	275.803	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	8.79	-122.45	4	2	2	33	276.811	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.31	7.44	-37.8	3	2	1	29	275.803	7	↓ MOL2 SDF SMILES Flexibase

66184155

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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	6.3	-44.44	3	3	1	38	271.384	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	7.65	-131.45	4	3	2	42	272.392	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.74	6.3	-43.57	3	3	1	38	271.384	8	↓ MOL2 SDF SMILES Flexibase

66184156

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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)	3.48	7.85	-44.29	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	9.2	-131.4	4	3	2	42	300.446	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.48	7.85	-43.28	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase

66184157

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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)	2.84	8.36	-39.13	3	2	1	29	269.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	9.7	-124.17	4	2	2	33	270.42	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.47	-41.48	3	2	1	29	269.412	8	↓ MOL2 SDF SMILES Flexibase

66184158

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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)	2.84	8.36	-38.62	3	2	1	29	269.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.49	-42.63	3	2	1	29	269.412	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	9.7	-124.08	4	2	2	33	270.42	8	↓ MOL2 SDF SMILES Flexibase

66184308

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Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	8.03	-39.52	3	2	1	29	289.83	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.41	-122.45	4	2	2	33	290.838	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	8.31	-37.85	3	2	1	29	289.83	7	↓ MOL2 SDF SMILES Flexibase

66184309

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.87	8.02	-39.35	3	2	1	29	289.83	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	9.4	-122.14	4	2	2	33	290.838	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.87	8.32	-38.59	3	2	1	29	289.83	7	↓ MOL2 SDF SMILES Flexibase

66184312

Analogs

45690755
45690758
45690761
45690764

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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	7.16	-44.51	3	3	1	38	285.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.27	-131.54	4	3	2	42	286.419	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.9	-42.01	3	3	1	38	285.411	8	↓ MOL2 SDF SMILES Flexibase

66184313

Analogs

45690755
45690758
45690761
45690764

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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	7.17	-45.62	3	3	1	38	285.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.27	-131.52	4	3	2	42	286.419	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	6.9	-41.95	3	3	1	38	285.411	8	↓ MOL2 SDF SMILES Flexibase

66184314

Analogs

45690342
45690345
45690348
45690351

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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)	4.04	8.71	-44.27	3	3	1	38	313.465	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.82	-131.49	4	3	2	42	314.473	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.46	-41.83	3	3	1	38	313.465	9	↓ MOL2 SDF SMILES Flexibase

66184315

Analogs

45690342
45690345
45690348
45690351

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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)	4.04	8.72	-45.26	3	3	1	38	313.465	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	9.81	-131.38	4	3	2	42	314.473	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.04	8.46	-41.81	3	3	1	38	313.465	9	↓ MOL2 SDF SMILES Flexibase

66184316

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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)	3.40	9.24	-40.07	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.09	-40	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.33	-123.61	4	2	2	33	284.447	8	↓ MOL2 SDF SMILES Flexibase

66184317

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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)	3.40	9.24	-39.32	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.1	-41.05	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.32	-123.23	4	2	2	33	284.447	8	↓ MOL2 SDF SMILES Flexibase

66184318

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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)	3.40	9.21	-38.74	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.08	-39.97	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.33	-123.24	4	2	2	33	284.447	8	↓ MOL2 SDF SMILES Flexibase

66184319

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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)	3.40	9.22	-38.46	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.40	9.11	-41.15	3	2	1	29	283.439	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.40	10.32	-123.48	4	2	2	33	284.447	8	↓ MOL2 SDF SMILES Flexibase

66190593

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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	6.72	-44.13	3	3	1	38	305.829	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	6.74	-40.01	3	3	1	38	305.829	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.09	-126.26	4	3	2	42	306.837	8	↓ MOL2 SDF SMILES Flexibase

66190594

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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)	4.11	8.27	-43.91	3	3	1	38	333.883	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	8.29	-39.66	3	3	1	38	333.883	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.11	9.64	-126.28	4	3	2	42	334.891	9	↓ MOL2 SDF SMILES Flexibase

66190596

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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	8.77	-38.98	3	2	1	29	303.857	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.91	-38.18	3	2	1	29	303.857	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	10.15	-119.26	4	2	2	33	304.865	8	↓ MOL2 SDF SMILES Flexibase

66190598

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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	8.77	-38.14	3	2	1	29	303.857	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	10.15	-118.48	4	2	2	33	304.865	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	8.94	-38.91	3	2	1	29	303.857	8	↓ MOL2 SDF SMILES Flexibase

66190611

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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)	3.53	7.15	-46.47	3	4	1	47	329.464	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	8.5	-135.25	4	4	2	52	330.472	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.53	7.15	-46.35	3	4	1	47	329.464	10	↓ MOL2 SDF SMILES Flexibase

66190613

Analogs

45690317
45690321
45690323
45690327

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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)	2.90	7.77	-44.78	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	9	-127.95	4	3	2	42	300.446	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	7.66	-41.35	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase

66190615

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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)	2.90	7.79	-45.94	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	7.66	-40.83	3	3	1	38	299.438	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	9	-128.09	4	3	2	42	300.446	9	↓ MOL2 SDF SMILES Flexibase

66190617

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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)	4.27	8.71	-46.37	3	4	1	47	357.518	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.27	10.07	-135.15	4	4	2	52	358.526	11	↓ MOL2 SDF SMILES Flexibase

66190619

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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)	3.63	9.31	-44.55	3	3	1	38	327.492	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	10.57	-127.91	4	3	2	42	328.5	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.63	9.23	-41.27	3	3	1	38	327.492	10	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 48450
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 = 48450 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=48450&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": "48450"        

    });
</script>

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