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ZINC Item

Suppliers, Protomers, & Similar Substances

35368187

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)	2.49	7.52	-38.03	2	5	1	62	284.767	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	6.46	-45.68	2	5	1	66	284.767	6	↓ MOL2 SDF SMILES Flexibase

35625249

Analogs

44685846
44685848
44685851
44685854
22116674

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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	7.49	-40.37	2	2	1	20	302.269	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	9.85	-119.48	3	2	2	21	303.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	9.13	-35.97	2	2	1	16	302.269	6	↓ MOL2 SDF SMILES Flexibase

35625251

Analogs

22116674
22116678

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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	7.54	-40.23	2	2	1	20	302.269	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	9.91	-118.36	3	2	2	21	303.277	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.37	8.91	-36.46	2	2	1	16	302.269	6	↓ MOL2 SDF SMILES Flexibase

35628815

Analogs

37782913
37782914
37782915
37782916

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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)	2.85	6.28	-116.28	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	5.28	-35.16	3	3	1	37	249.378	5	↓ MOL2 SDF SMILES Flexibase

35628816

Analogs

37782913
37782914
37782915
37782916

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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)	2.85	6.26	-118.55	4	3	2	41	250.386	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.85	5.13	-35.74	3	3	1	37	249.378	5	↓ MOL2 SDF SMILES Flexibase

35628947

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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)	3.96	6.37	-35.21	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	7.82	-33.34	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	8.26	-115.96	4	3	2	41	292.467	6	↓ MOL2 SDF SMILES Flexibase

35628948

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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)	3.96	6.48	-36.54	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	7.57	-32.91	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	8.29	-117.73	4	3	2	41	292.467	6	↓ MOL2 SDF SMILES Flexibase

35628949

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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)	3.96	5.72	-35.8	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.22	-32.58	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	8.37	-115.23	4	3	2	41	292.467	6	↓ MOL2 SDF SMILES Flexibase

35628950

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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)	3.96	5.71	-36.79	3	3	1	40	291.459	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.96	8.11	-33.52	3	3	1	37	291.459	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.96	8.39	-117.98	4	3	2	41	292.467	6	↓ MOL2 SDF SMILES Flexibase

20126708

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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)	2.75	9.01	-116.28	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	7.54	-34.73	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

20126712

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)	1.45	4.87	-119.53	4	3	2	41	222.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.45	3.01	-65.39	2	3	0	43	220.316	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.45	3.34	-37.52	3	3	1	37	221.324	5	↓ MOL2 SDF SMILES Flexibase

20126713

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)	2.56	8.16	-109.82	3	2	2	21	240.778	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.56	6.69	-32.74	2	2	1	16	239.77	5	↓ MOL2 SDF SMILES Flexibase

20126715

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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)	2.03	8.15	-114.38	3	3	2	24	249.402	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.03	5.68	-38.82	2	3	1	23	248.394	6	↓ MOL2 SDF SMILES Flexibase

20126716

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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	8.24	-121.54	3	2	2	21	240.778	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.74	-35.75	2	2	1	16	239.77	5	↓ MOL2 SDF SMILES Flexibase

20126717

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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)	1.56	6.84	-130.68	3	5	2	49	296.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	5.37	-42.62	2	5	1	44	295.403	8	↓ MOL2 SDF SMILES Flexibase

20126718

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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)	1.27	4.85	-124.35	4	4	2	51	252.358	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.27	3.16	-69.47	2	4	0	52	250.342	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.27	3.34	-40.95	3	4	1	46	251.35	6	↓ MOL2 SDF SMILES Flexibase

20126719

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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)	2.09	7.79	-122.71	3	2	2	21	224.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	6.29	-36.69	2	2	1	16	223.315	5	↓ MOL2 SDF SMILES Flexibase

20126720

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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	8.34	-119.52	3	2	2	21	285.229	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.71	6.83	-35.4	2	2	1	16	284.221	5	↓ MOL2 SDF SMILES Flexibase

20126721

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)	1.58	6.92	-124.48	3	4	2	40	266.385	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.58	5.45	-39.51	2	4	1	35	265.377	7	↓ MOL2 SDF SMILES Flexibase

20126722

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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)	1.99	7.02	-119	3	3	2	30	236.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.99	5.54	-36.01	2	3	1	26	235.351	6	↓ MOL2 SDF SMILES Flexibase

20126725

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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)	3.21	6.07	-48.46	2	2	1	20	274.215	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	7.19	-37.11	2	2	1	16	274.215	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.21	8.69	-125.76	3	2	2	21	275.223	5	↓ MOL2 SDF SMILES Flexibase

20126726

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	7.3	-120.65	3	3	2	30	272.339	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.54	5.8	-37.89	2	3	1	26	271.331	7	↓ MOL2 SDF SMILES Flexibase

20126728

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.96	7.02	-116.56	3	3	2	30	236.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.96	5.53	-35.55	2	3	1	26	235.351	6	↓ MOL2 SDF SMILES Flexibase

20126730

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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)	1.76	6.91	-119.78	3	5	2	49	296.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.76	5.3	-38.19	2	5	1	44	295.403	8	↓ MOL2 SDF SMILES Flexibase

20126731

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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	8.02	-109.4	3	3	2	30	250.386	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.31	6.57	-32.82	2	3	1	26	249.378	7	↓ MOL2 SDF SMILES Flexibase

20126732

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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)	2.07	7.79	-120.63	3	2	2	21	224.323	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.07	6.29	-36.35	2	2	1	16	223.315	5	↓ MOL2 SDF SMILES Flexibase

20126733

Analogs

43457212

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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)	1.94	7.08	-109.44	3	3	2	30	236.359	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.94	5.64	-33.07	2	3	1	26	235.351	6	↓ MOL2 SDF SMILES Flexibase

20126734

Analogs

37782094
37782095
44683878
44683880

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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)	2.23	5.49	-127.59	4	4	2	51	331.254	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	4.92	-65.41	2	4	0	49	329.238	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.23	3.96	-62.32	2	4	0	52	329.238	6	↓ MOL2 SDF SMILES Flexibase

20126735

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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)	2.33	8.34	-116.16	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	6.88	-34.67	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

20126736

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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	8.4	-115.19	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.89	-33.78	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

20126737

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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	5.77	-124.74	4	4	2	51	266.385	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.64	4.26	-41.18	3	4	1	46	265.377	7	↓ MOL2 SDF SMILES Flexibase

20126738

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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)	1.56	6.29	-117.85	3	5	2	49	296.411	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.56	4.87	-38.29	2	5	1	44	295.403	8	↓ MOL2 SDF SMILES Flexibase

20126739

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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)	2.35	8.39	-115.6	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.35	6.88	-33.82	2	2	1	16	219.352	5	↓ MOL2 SDF SMILES Flexibase

20126740

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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	9.16	-115.31	3	2	2	21	234.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	7.65	-33.64	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase

20126741

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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)	3.13	9.41	-117.52	3	2	2	21	248.414	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.13	7.98	-35.08	2	2	1	16	247.406	5	↓ MOL2 SDF SMILES Flexibase

20126743

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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)	2.18	7.84	-128.92	3	2	2	21	242.313	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.18	6.34	-39.31	2	2	1	16	241.305	5	↓ MOL2 SDF SMILES Flexibase

20126777

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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)	0.96	2.79	-122.54	5	4	2	61	238.331	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.05	-73.03	3	4	0	63	236.315	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.96	1.21	-54.17	3	4	0	63	236.315	5	↓ MOL2 SDF SMILES Flexibase

20126784

Analogs

45690087
45690090

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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)	0.72	5.13	-129.67	5	5	2	73	279.384	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.72	3.6	-46.64	4	5	1	69	278.376	8	↓ MOL2 SDF SMILES Flexibase

20126786

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)	2.90	7.52	-122.96	3	3	2	30	290.329	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.90	6.01	-36.64	2	3	1	26	289.321	7	↓ MOL2 SDF SMILES Flexibase

20126792

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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)	3.44	9.65	-115.39	3	2	2	21	248.414	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.44	8.17	-33.5	2	2	1	16	247.406	6	↓ MOL2 SDF SMILES Flexibase

20126796

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)	1.87	4.99	-116.14	4	3	2	41	222.332	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.87	3.11	-32.6	2	3	0	43	220.316	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.87	3.71	-38.7	3	3	1	37	221.324	5	↓ MOL2 SDF SMILES Flexibase

20126801

Analogs

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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)	3.30	6.49	-44.15	2	2	1	20	298.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.46	-2.13	1	2	0	15	297.24	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.92	-120.94	3	2	2	21	299.256	5	↓ MOL2 SDF SMILES Flexibase

20126802

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)	3.30	6.48	-43.77	2	2	1	20	298.248	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.30	5.4	-1.6	1	2	0	15	297.24	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.30	8.96	-120.97	3	2	2	21	299.256	5	↓ MOL2 SDF SMILES Flexibase

20126803

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)	2.49	5.86	-39.48	2	2	1	20	219.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.83	-2.1	1	2	0	15	218.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.3	-114.66	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase

20126804

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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)	2.49	5.85	-39.16	2	2	1	20	219.352	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.49	4.78	-1.67	1	2	0	15	218.344	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.49	8.33	-114.62	3	2	2	21	220.36	5	↓ MOL2 SDF SMILES Flexibase

20126805

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)	3.27	8.95	-120.03	3	2	2	21	299.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.76	-36.33	2	2	1	16	298.248	5	↓ MOL2 SDF SMILES Flexibase

20126806

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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)	3.27	8.95	-119.95	3	2	2	21	299.256	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.27	7.74	-34.51	2	2	1	16	298.248	5	↓ MOL2 SDF SMILES Flexibase

20126807

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)	2.94	8.96	-114.81	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.81	-34.7	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

20126808

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)	2.94	9.01	-114.78	3	2	2	21	234.387	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.94	7.78	-33.48	2	2	1	16	233.379	5	↓ MOL2 SDF SMILES Flexibase

20126809

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)	2.09	9.08	-110.68	3	2	2	21	234.387	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.09	7.73	-35.14	2	2	1	16	233.379	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 16005
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 = 16005 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=16005&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": "16005"        

    });
</script>

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