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ZINC Item

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154237

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)	2.43	1.26	-45.55	0	4	-1	59	227.142	2	↓ MOL2 SDF SMILES Flexibase

154240

Analogs

8579838
39122589
44138443

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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)	0.78	2.88	-55	0	4	-1	74	225.245	3	↓ MOL2 SDF SMILES Flexibase

1495012

Analogs

7075

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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)	4.12	-0.12	-51.6	2	4	1	36	364.513	5	↓ MOL2 SDF SMILES Flexibase

154333

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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)	1.39	6.73	-69.11	0	4	-1	62	240.238	2	↓ MOL2 SDF SMILES Flexibase

1495017

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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)	0.92	-6.54	-50.51	0	8	-1	90	293.303	3	↓ MOL2 SDF SMILES Flexibase

16125516

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	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	4.69	-29.93	2	-1	40	183.133	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.27	4.67	-30.97	2	-1	40	183.133	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.28	3.75	-18.02	2	0	34	184.141	3	↓ MOL2 SDF SMILES Flexibase

1495018

Analogs

4202636
16941825

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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)	0.78	7.02	-113.83	2	4	1	49	227.328	2	↓ MOL2 SDF SMILES Flexibase

1495019

Analogs

36776545

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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)	0.47	6.07	-64.99	1	4	0	57	220.272	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.47	6.35	-111.32	2	4	1	59	221.28	3	↓ MOL2 SDF SMILES Flexibase

154209

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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)	1.09	3.23	-43.64	0	4	-1	66	187.178	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.09	3.51	-59	1	4	0	67	188.186	1	↓ MOL2 SDF SMILES Flexibase

154211

Analogs

38295047

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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)	2.00	3.65	-45.5	0	4	-1	66	241.148	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	3.94	-67.41	1	4	0	67	242.156	2	↓ MOL2 SDF SMILES Flexibase

154212

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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	5.76	-36.41	3	3	1	40	221.324	4	↓ MOL2 SDF SMILES Flexibase

154213

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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)	2.06	-1.72	-7.82	3	4	0	63	214.272	2	↓ MOL2 SDF SMILES Flexibase

154215

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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	7.58	-8.26	2	4	0	55	228.299	2	↓ MOL2 SDF SMILES Flexibase

154217

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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)	2.25	-0.22	-8.04	2	4	0	55	242.326	3	↓ MOL2 SDF SMILES Flexibase

154218

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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)	2.12	-2.48	-10.59	1	3	0	38	204.254	1	↓ MOL2 SDF SMILES Flexibase

154219

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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)	2.35	-0.52	-60.49	0	4	-1	57	217.229	1	↓ MOL2 SDF SMILES Flexibase

154220

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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)	2.18	-2.28	-8.66	2	3	0	52	231.324	2	↓ MOL2 SDF SMILES Flexibase

154221

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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)	2.20	-2.28	-8.61	2	3	0	52	231.324	2	↓ MOL2 SDF SMILES Flexibase

154223

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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)	1.33	3.97	-56.02	2	3	1	42	186.238	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.33	4.25	-91.9	3	3	2	44	187.246	0	↓ MOL2 SDF SMILES Flexibase

154224

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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)	0.68	5.8	-55.37	0	6	-1	86	284.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.68	6.08	-68.91	1	6	0	87	285.303	3	↓ MOL2 SDF SMILES Flexibase

154226

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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)	2.97	5.21	-14.92	1	3	0	46	222.247	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	5.86	-28.68	2	3	1	47	223.255	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.97	6.17	-92.5	3	3	2	49	224.263	1	↓ MOL2 SDF SMILES Flexibase

154228

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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)	2.65	-2.21	-8.73	1	3	0	46	232.308	2	↓ MOL2 SDF SMILES Flexibase

154230

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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	-3.69	-59.7	0	7	-1	93	275.24	5	↓ MOL2 SDF SMILES Flexibase

154232

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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)	1.41	-4.63	-62.93	0	8	-1	106	276.228	5	↓ MOL2 SDF SMILES Flexibase

154234

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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)	2.57	-2.76	-56.07	0	6	-1	84	291.308	5	↓ MOL2 SDF SMILES Flexibase

154235

Analogs

25922694

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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)	-0.14	-3.22	-54.39	1	6	-1	103	288.276	5	↓ MOL2 SDF SMILES Flexibase

154242

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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)	0.86	-3.65	-18.08	0	5	0	60	267.306	4	↓ MOL2 SDF SMILES Flexibase

154243

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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)	0.86	-3.65	-18.04	0	5	0	60	267.306	4	↓ MOL2 SDF SMILES Flexibase

154245

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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)	2.86	0.84	-48.56	0	3	-1	53	246.189	2	↓ MOL2 SDF SMILES Flexibase

154246

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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)	2.76	6.92	-67.71	0	4	-1	66	249.249	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.21	-61.16	1	4	0	67	250.257	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.76	7.2	-44.91	1	4	0	67	250.257	2	↓ MOL2 SDF SMILES Flexibase

154249

Analogs

31997355

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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)	2.57	6.09	-59.45	0	4	-1	66	249.249	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.57	6.36	-69.75	1	4	0	67	250.257	2	↓ MOL2 SDF SMILES Flexibase

154251

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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)	1.14	3.14	-53.78	2	3	1	42	186.238	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.14	3.42	-96.96	3	3	2	44	187.246	0	↓ MOL2 SDF SMILES Flexibase

154253

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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)	0.49	4.96	-50.92	0	6	-1	86	284.295	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.49	5.25	-73.45	1	6	0	87	285.303	3	↓ MOL2 SDF SMILES Flexibase

154256

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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	0.94	-49.51	0	4	-1	66	256.159	3	↓ MOL2 SDF SMILES Flexibase

150076

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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)	2.87	-0.16	-53.68	1	5	-1	77	242.258	3	↓ MOL2 SDF SMILES Flexibase

150077

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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	8.78	-52.49	1	5	-1	78	242.258	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.90	9.21	-66.07	2	5	0	79	243.266	3	↓ MOL2 SDF SMILES Flexibase

154269

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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)	2.70	1.21	-52.77	0	5	-1	69	256.285	3	↓ MOL2 SDF SMILES Flexibase

154270

Analogs

4541893

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	0.39	-50.67	0	3	-1	49	233.268	3	↓ MOL2 SDF SMILES Flexibase

154271

Analogs

37022335

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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	-0.32	-10.84	0	4	0	51	252.73	2	↓ MOL2 SDF SMILES Flexibase

154273

Analogs

33978800
36779532
36779534

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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)	1.93	3.74	-3.72	1	1	0	12	137.157	0	↓ MOL2 SDF SMILES Flexibase

154275

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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)	0.61	6	-47.58	0	4	-1	60	236.222	3	↓ MOL2 SDF SMILES Flexibase

154276

Analogs

34955523
34955596
34955610
34955638
34955705

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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)	1.08	1.63	-9.84	1	4	0	49	226.301	2	↓ MOL2 SDF SMILES Flexibase

154278

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)	-0.24	-3.48	-53.5	0	7	-1	97	325.366	5	↓ MOL2 SDF SMILES Flexibase

154280

Analogs

36668764
36668782
36668784

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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)	1.55	7.19	-45.08	0	3	-1	43	190.222	3	↓ MOL2 SDF SMILES Flexibase

154282

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)	0.31	-0.05	-58.53	1	6	-1	89	275.284	4	↓ MOL2 SDF SMILES Flexibase

154283

Analogs

34534207
36981639
36981641

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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)	1.25	5.41	-40.24	0	3	-1	45	166.2	3	↓ MOL2 SDF SMILES Flexibase

15894680

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ABL2-1-E	Tyrosine-protein Kinase ABL2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1870	0.38	Binding ≤ 10μM
MK14-1-E	MAP Kinase P38 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	740	0.41	Binding ≤ 10μM
MLTK-1-E	Mixed Lineage Kinase 7 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1400	0.39	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	59	0.48	Binding ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.43	Binding ≤ 10μM
TGFR1-1-E	TGF-beta Receptor Type I (cluster #1 Of 1), Eukaryotic	Eukaryotes	89	0.47	Functional ≤ 10μM
TGFR2-1-E	TGF-beta Receptor Type II (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.47	Functional ≤ 10μM
Z80951-1-O	NIH3T3 (Fibroblasts) (cluster #1 Of 4), Other	Other	81	0.47	Functional ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	60	0.48	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	740	0.41	Binding ≤ 1μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	27	0.50	Binding ≤ 1μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	400	0.43	Binding ≤ 1μM
MK14_HUMAN	Q16539	MAP Kinase P38 Alpha, Human	740	0.41	Binding ≤ 10μM
MLTK_HUMAN	Q9NYL2	Mixed Lineage Kinase 7, Human	1400	0.39	Binding ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	27	0.50	Binding ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	400	0.43	Binding ≤ 10μM
ABL2_HUMAN	P42684	Tyrosine-protein Kinase ABL2, Human	1870	0.38	Binding ≤ 10μM
Z81020	Z81020	HepG2 (Hepatoblastoma Cells)	60	0.48	Functional ≤ 10μM
Z80951	Z80951	NIH3T3 (Fibroblasts)	81	0.47	Functional ≤ 10μM
TGFR1_HUMAN	P36897	TGF-beta Receptor Type I, Human	40	0.49	Functional ≤ 10μM
TGFR2_HUMAN	P37173	TGF-beta Receptor Type II, Human	81	0.47	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)	2.81	7.33	-10.83	1	4	0	54	272.311	2	↓ MOL2 SDF SMILES Flexibase

154288

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)	3.32	7.16	-7.81	1	3	0	42	289.26	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.32	7.31	-6.45	1	3	0	42	289.26	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.32	1.4	-40.46	2	3	1	42	290.268	3	↓ MOL2 SDF SMILES Flexibase

77600

Analogs

26476021
34929440

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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)	0.98	4.85	-46.32	2	3	1	34	205.281	2	↓ MOL2 SDF SMILES Flexibase

154298

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)	0.63	1.23	-11.4	1	3	0	46	197.259	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = peak
filter.purchasability = purchasable

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  WHERE c.free = 1 AND c.short_name LIKE 'peak' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=peak&filter.purchasability=purchasable

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', {
        "catalog.name": "peak"        

    });
</script>

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