ZINC 12

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	9.18	-15.22	1	9	0	108	395.419	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	10.56	-40.11	2	9	1	110	396.427	5	↓ MOL2 SDF SMILES Flexibase

36728545

Analogs

36728546
36728547
36728548
28966907
28966911

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Popular Name: MANGIFERIN MANGIFERIN

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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)	-0.23	-5.69	-16.68	6	9	0	157	392.36	2	↓ MOL2 SDF SMILES Flexibase

28966920

Analogs

34960931
34960935
36728545
36728546
36728547

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Popular Name: MANGIFERIN MANGIFERIN

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Vendors

Indofine Natural Products
- M-001

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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)	-0.23	-4.64	-19.03	6	9	0	157	392.36	2	↓ MOL2 SDF SMILES Flexibase

58121

Analogs

34480190
39240381

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And 136 More

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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)	1.89	3.72	-12.48	1	3	0	50	176.171	0	↓ MOL2 SDF SMILES Flexibase

4348904

Analogs

5999024
5999025
14806846
14806852
33814999

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And 6 More

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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)	2.72	0.03	-10.9	1	5	0	65	300.31	3	↓ MOL2 SDF SMILES Flexibase

4349685

Analogs

4349687
13424740
13424741
31166757
33832905

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Vendors

Indofine
- 021201
PubChem
- 53298032
- 51402822

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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)	-0.33	-14.78	-19.52	8	12	0	210	464.379	4	↓ MOL2 SDF SMILES Flexibase

14757256

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)	1.78	-1.52	-14.9	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase

4100761

Analogs

4100777
4164657
4252716
4974443
5128035

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And 19 More

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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)	3.29	2.41	-11.34	2	5	0	75	300.31	5	↓ MOL2 SDF SMILES Flexibase

12428433

Analogs

13516818
14640373
15274483
39023199
4252698

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Popular Name: Butein Butein

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And 39 More

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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)	2.28	0.03	-14.86	4	5	0	98	272.256	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	0.8	-48.48	3	5	-1	101	271.248	3	↓ MOL2 SDF SMILES Flexibase

5998557

Analogs

6484605
14437110

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And 22 More

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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	-0.46	-15.14	4	7	0	120	316.265	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.53	0.12	-47.83	3	7	-1	123	315.257	2	↓ MOL2 SDF SMILES Flexibase

2243261

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)	2.80	7.23	-10.23	1	3	0	50	270.259	1	↓ MOL2 SDF SMILES Flexibase

105086

Analogs

4096001
4096945
4096947
6484598
6484599

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Popular Name: Taxifolin Taxifolin

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And 101 More

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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)	0.71	-3.79	-12.73	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.71	-4.14	-13.36	5	7	0	127	304.254	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.71	-3.14	-52.96	4	7	-1	130	303.246	1	↓ MOL2 SDF SMILES Flexibase

186641

Analogs

186642
186648
186639

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And 18 More

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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)	2.16	-1.87	-40.07	3	4	0	72	326.783	2	↓ MOL2 SDF SMILES Flexibase

2740152

Analogs

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Popular Name:

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And 12 More

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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	0.11	-6.82	1	4	0	55	276.119	5	↓ MOL2 SDF SMILES Flexibase

6530699

Analogs

34476708
34560483
408199

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And 28 More

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.11	6.14	-8.58	1	6	0	73	256.265	1	↓ MOL2 SDF SMILES Flexibase

52601

Analogs

6094003
33986541
34586161
39018748

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Popular Name:

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And 54 More

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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	1.09	-8.35	0	3	0	36	192.214	3	↓ MOL2 SDF SMILES Flexibase

1846151

Analogs

1542905

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Popular Name: Arotinolol Arotinolol

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And 31 More

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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	-7.63	-51.16	5	5	1	92	372.561	8	↓ MOL2 SDF SMILES Flexibase

11616526

Analogs

11616527
32114179
32226007
32226009
32231193

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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)	2.77	4.31	-41.46	4	4	1	66	302.394	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.77	3.61	-6.35	3	4	0	62	301.386	7	↓ MOL2 SDF SMILES Flexibase

10213276

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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	-5.48	-20.19	2	6	0	82	411.527	7	↓ MOL2 SDF SMILES Flexibase

8718205

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And 2 More

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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	-2.84	-19.2	0	7	0	75	464.522	4	↓ MOL2 SDF SMILES Flexibase

7055032

Analogs

10518240

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And 2 More

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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)	3.38	-7.37	-13.24	1	6	0	83	406.529	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.38	-6.79	-45.87	0	6	-1	85	405.521	6	↓ MOL2 SDF SMILES Flexibase

15922805

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And 2 More

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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)	4.10	8.37	-19.25	2	5	0	75	410.47	5	↓ MOL2 SDF SMILES Flexibase

35457503

Analogs

35457511
35457578
35457443
35457451

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And 1 More

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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)	4.34	13.92	-11.96	0	7	0	79	498.627	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.34	14.34	-45.14	1	7	1	80	499.635	6	↓ MOL2 SDF SMILES Flexibase

15868442

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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)	2.53	8.27	-18.79	1	7	0	81	431.492	3	↓ MOL2 SDF SMILES Flexibase

36149420

Analogs

44602606
44602609
45368378
45368381
59222334

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Vendors

Molport
- MolPort-008-602-942
Otava
- 1498407

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.13	7.9	-51.01	0	5	-1	76	297.286	3	↓ MOL2 SDF SMILES Flexibase

1081535

Analogs

1559232
4096948
4096949
39091

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Popular Name: Sternbin Sternbin

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And 8 More

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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)	2.16	-3.48	-11.56	3	6	0	96	302.282	2	↓ MOL2 SDF SMILES Flexibase

4027632

Analogs

4104831
4104832
14984262
14984264
34887126

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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)	2.19	4.73	-14.43	0	6	0	78	340.331	5	↓ MOL2 SDF SMILES Flexibase

4104831

Analogs

14984262
14984264
525683

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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	4.77	-15.83	0	7	0	88	370.357	6	↓ MOL2 SDF SMILES Flexibase

1050266

Analogs

43460546

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And 8 More

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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)	4.13	7.92	-12.3	1	6	0	82	356.374	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.13	8.91	-53.96	0	6	-1	85	355.366	5	↓ MOL2 SDF SMILES Flexibase

18847034

Analogs

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Popular Name: Daidzein Daidzein

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And 99 More

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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	2.64	-11.61	2	4	0	71	254.241	1	↓ MOL2 SDF SMILES Flexibase

29044789

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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)	2.39	8.57	-55.57	4	6	1	75	359.457	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.39	9.03	-86.02	5	6	2	76	360.465	4	↓ MOL2 SDF SMILES Flexibase

72418392

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None

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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)	3.11	7.36	-48.03	2	5	-1	92	296.302	2	↓ MOL2 SDF SMILES Flexibase

72481683

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None

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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)	0.57	2.9	-46.87	2	5	-1	96	257.269	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.57	3.3	-80.32	3	5	0	97	258.277	4	↓ MOL2 SDF SMILES Flexibase

13975055

Analogs

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Popular Name: KI20227 KI20227

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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	5.82	-14.51	2	9	0	104	480.546	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.66	6.1	-40.04	3	9	1	105	481.554	8	↓ MOL2 SDF SMILES Flexibase

72481686

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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)	3.15	9.02	-52.07	0	4	-1	70	265.244	2	↓ MOL2 SDF SMILES Flexibase

18122963

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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)	0.18	1.97	-14.93	1	6	0	68	262.265	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.18	1.96	-11.12	1	6	0	68	262.265	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.18	3.25	-60.21	2	6	1	72	263.273	3	↓ MOL2 SDF SMILES Flexibase

4294770

Analogs

4294771
34359922
39298687
39298688
39298689

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Popular Name: 7-ACA 7-ACA

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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	-3.53	-93.28	3	7	0	114	272.282	4	↓ MOL2 SDF SMILES Flexibase

5223669

Analogs

36467

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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	-10.63	-8.04	4	5	0	81	304.14	3	↓ MOL2 SDF SMILES Flexibase

43190

Analogs

376584
376585
16039551
36627539
36627540

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And 8 More

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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	8.51	-17.53	0	4	0	51	271.316	1	↓ MOL2 SDF SMILES Flexibase

115182

Analogs

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And 19 More

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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)	0.89	7.9	-10.12	0	7	0	65	263.301	1	↓ MOL2 SDF SMILES Flexibase

2906187

Analogs

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And 15 More

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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)	0.70	3.09	-7.78	2	5	0	67	276.336	6	↓ MOL2 SDF SMILES Flexibase

1921974

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)	1.46	-1.86	-14.78	2	6	0	83	271.276	5	↓ MOL2 SDF SMILES Flexibase

65748014

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)	0.21	-0.86	-55.27	5	11	-1	186	447.372	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.21	0.13	-105.99	4	11	-2	189	446.364	4	↓ MOL2 SDF SMILES Flexibase

72434142

Analogs

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None

Activity (Go SEA)

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)	3.59	10.65	-98.88	0	5	-2	97	308.289	3	↓ MOL2 SDF SMILES Flexibase

72434143

Analogs

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None

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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)	4.13	10.76	-47.5	0	3	-1	57	279.315	2	↓ MOL2 SDF SMILES Flexibase

19632618

Analogs

34471528
38413756

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Popular Name: Imatinib Imatinib

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And 217 More

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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)	3.89	13.15	-49.4	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	13.03	-52.36	3	8	1	87	494.623	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.89	10.78	-14.7	2	8	0	86	493.615	7	↓ MOL2 SDF SMILES Flexibase

29046126

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)	1.93	6.5	-51.11	3	5	1	59	280.355	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.93	6.95	-81.59	4	5	2	60	281.363	3	↓ MOL2 SDF SMILES Flexibase

49018631

Analogs

34471528
38413756

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And 4 More

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	13.76	-49.4	3	8	1	87	508.65	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	13.64	-52.4	3	8	1	87	508.65	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.94	11.39	-14.78	2	8	0	86	507.642	7	↓ MOL2 SDF SMILES Flexibase

11617039

Analogs

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Popular Name: Pazopanib Pazopanib

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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	7.86	-49.62	4	9	1	120	438.537	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.44	10.13	-54	3	6	1	75	422.549	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.01	7.81	-31.7	3	9	0	122	437.529	4	↓ MOL2 SDF SMILES Flexibase