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)	3.19	6.33	-22.79	4	5	0	77	349.434	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.37	5.51	-52.21	5	5	1	85	350.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.58	-62.39	3	5	-1	80	348.426	7	↓ MOL2 SDF SMILES Flexibase

43202141

Analogs

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Popular Name: ONX-0912 ONX-0912

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Excenen
- EX-A332

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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)	-0.59	3.85	-14.84	3	11	0	148	532.619	14	↓ MOL2 SDF SMILES Flexibase

68197809

Analogs

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Popular Name: PF-04971729 PF-04971729

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AK Scientific
- Y0303

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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	-1.04	-11.37	4	7	0	109	436.888	6	↓ MOL2 SDF SMILES Flexibase

73069247

Analogs

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Popular Name: Baricitinib Baricitinib

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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)	-0.24	4.92	-35.29	1	9	0	121	371.426	5	↓ MOL2 SDF SMILES Flexibase

13648755

Analogs

3964523

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Popular Name: Saxagliptin Saxagliptin

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And 14 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)	0.84	2.91	-12.9	3	5	0	90	315.417	2	↓ MOL2 SDF SMILES Flexibase

35328014

Analogs

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Popular Name: Ibrutinib Ibrutinib

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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)	3.51	11.6	-12.09	2	8	0	99	440.507	5	↓ MOL2 SDF SMILES Flexibase

35793636

Analogs

35793633

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Popular Name: USAN) USAN)

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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	6.29	-13.9	2	6	0	106	389.333	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.12	4.24	-13.8	2	6	0	110	389.333	6	↓ MOL2 SDF SMILES Flexibase

34806477

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And 10 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)	4.03	11.17	-21.58	1	6	0	76	464.444	4	↓ MOL2 SDF SMILES Flexibase

8214615

Analogs

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Popular Name: ium ium

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Vendors

Chembo Pharma
- KB-242647

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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)	2.42	15.64	-27.12	0	1	1	4	290.515	13	↓ MOL2 SDF SMILES Flexibase

8214485

Analogs

8214651
60255944

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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)	2.45	5.65	-3.2	0	0	0	0	170.027	2	↓ MOL2 SDF SMILES Flexibase

38897728

Analogs

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Popular Name: ASP-1941 ASP-1941

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Molport BB
- MolPort-035-942-292

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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	1.17	-11.77	4	5	0	90	404.459	4	↓ MOL2 SDF SMILES Flexibase

3921872

Analogs

4654793
27646542
27646548
33938184
38791645

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Popular Name: Calcipotriol Calcipotriol

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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)	4.59	7.65	-4.99	3	3	0	61	412.614	5	↓ MOL2 SDF SMILES Flexibase

35930124

Analogs

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Toronto Research Chemicals
- P755890

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.67	-5.05	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930126

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Toronto Research Chemicals
- P755890

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.69	-4.55	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930128

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Toronto Research Chemicals
- P755890

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.7	-4.58	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930130

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Toronto Research Chemicals
- P755890

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.15	11.67	-5.05	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

49036447

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Popular Name: MK-4305 MK-4305

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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)	3.44	9.97	-19.98	0	8	0	80	450.93	3	↓ MOL2 SDF SMILES Flexibase

65735201

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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)	9.84	25.65	-2.59	0	0	0	0	536.888	10	↓ MOL2 SDF SMILES Flexibase

968461

Analogs

5158849
5767128
5767141
5767264
5767272

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Popular Name: alpha-Bisabolol alpha-Bisabolol

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And 14 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)	4.68	7.55	-1.85	1	1	0	20	222.372	4	↓ MOL2 SDF SMILES Flexibase

49538667

Analogs

8234282

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.17	9.4	-0.55	0	0	0	0	204.357	0	↓ MOL2 SDF SMILES Flexibase

71785871

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TimTec
- ST50441579

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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)	4.60	8.99	-0.44	0	0	0	0	204.357	0	↓ MOL2 SDF SMILES Flexibase

1696959

Analogs

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Popular Name: trans-anol trans-anol

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Vendors

NCI Plated 2007
- 71549

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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	0	-3.77	1	1	0	20	134.178	1	↓ MOL2 SDF SMILES Flexibase

5765136

Analogs

39119524

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Popular Name: Noreugenin Noreugenin

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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	1.03	-18.94	2	4	0	71	192.17	0	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.25	2.04	-64.45	1	4	-1	73	191.162	0	↓ MOL2 SDF SMILES Flexibase

14694365

Analogs

34702404
34702405

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And 3 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)	2.08	0.62	-13.46	4	6	0	99	362.422	9	↓ MOL2 SDF SMILES Flexibase

900145

Analogs

4098820
14435804
14435806
14435808
14435810

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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	1.09	-13.83	3	6	0	88	360.406	6	↓ MOL2 SDF SMILES Flexibase

4984483

Analogs

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NCI Plated 2007
- 138557

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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)	4.45	-3.25	-15.36	4	7	0	132	370.357	5	↓ MOL2 SDF SMILES Flexibase

1672225

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And 30 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)	0.11	-3.66	-9.08	2	3	0	53	128.127	2	↓ MOL2 SDF SMILES Flexibase

1648266

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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)	0.53	-0.08	-6.23	1	2	0	33	98.101	1	↓ MOL2 SDF SMILES Flexibase

22061186

Analogs

22061188
34206295
34206296

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.23	8.92	-11.66	1	2	0	37	300.442	5	↓ MOL2 SDF SMILES Flexibase

34206296

Analogs

22061186
22061188

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Toronto Research Chemicals
- H953320

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.22	8.75	-9.1	1	2	0	37	300.442	5	↓ MOL2 SDF SMILES Flexibase

5766948

Analogs

968030
968031

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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)	3.20	5.98	-4.91	0	1	0	17	152.237	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.37	5.8	-3.72	0	1	0	17	152.237	1	↓ MOL2 SDF SMILES Flexibase

1673414

Analogs

1730254
1730255
1730256
36177025
1532339

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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)	1.84	4.92	-28.96	0	1	1	0	228.444	11	↓ MOL2 SDF SMILES Flexibase

1703063

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And 47 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)	-0.43	-0.71	-10.47	2	3	0	49	84.078	0	↓ MOL2 SDF SMILES Flexibase

15446570

Analogs

26894810
33338142
44632623
6002543

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Bosche Scientific
- C12768

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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)	0.25	3.44	-6.1	0	4	0	47	197.234	2	↓ MOL2 SDF SMILES Flexibase

1718594

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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)	0.01	1.95	-10.48	0	3	0	36	88.062	0	↓ MOL2 SDF SMILES Flexibase

395594

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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	1.94	-13.61	1	3	0	50	140.138	1	↓ MOL2 SDF SMILES Flexibase

31362028

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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)	8.90	18.86	-8.04	0	6	0	79	470.691	23	↓ MOL2 SDF SMILES Flexibase

31362030

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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)	8.90	18.83	-8.02	0	6	0	79	470.691	23	↓ MOL2 SDF SMILES Flexibase

31362032

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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)	8.90	18.74	-7.8	0	6	0	79	470.691	23	↓ MOL2 SDF SMILES Flexibase

397766

Analogs

5353709
39236907

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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)	2.37	0.62	-6.76	1	3	0	47	180.203	3	↓ MOL2 SDF SMILES Flexibase

225900

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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	0.75	-6.23	1	3	0	46	194.23	4	↓ MOL2 SDF SMILES Flexibase

1666602

Analogs

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Acros Organics

And 46 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)	-0.74	1.62	-8.15	0	2	0	20	87.122	0	↓ MOL2 SDF SMILES Flexibase

38141554

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)	8.69	12.46	-1.85	1	1	0	20	298.555	17	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	8.69	12.47	-1.87	1	1	0	20	298.555	17	↓ MOL2 SDF SMILES Flexibase

1867144

Analogs

5922900
5925611

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And 42 More

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)	-0.32	-2.94	-3.63	2	2	0	40	90.122	2	↓ MOL2 SDF SMILES Flexibase

2041097

Analogs

5922900
5925611

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And 53 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)	-0.32	-2.95	-4.44	2	2	0	40	90.122	2	↓ MOL2 SDF SMILES Flexibase

2041111

Analogs

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And 17 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)	-0.55	-4.46	-6.76	3	3	0	61	134.175	5	↓ MOL2 SDF SMILES Flexibase

1597712

Analogs

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And 16 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)	-0.55	-4.45	-6.76	3	3	0	61	134.175	5	↓ MOL2 SDF SMILES Flexibase

3860151

Analogs

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And 27 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)	-3.08	-9.7	-12.42	5	7	0	119	221.209	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.56	-13.08	-11.05	5	7	0	123	221.209	2	↓ MOL2 SDF SMILES Flexibase

16939673

Analogs

44217631
44217634
44217637
44217640
44227455

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Popular Name: 2-Hydroxycineol 2-Hydroxycineol

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Vendors

NCI Plated 2007
- 341366

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)	1.80	2.05	-3.05	1	2	0	29	170.252	0	↓ MOL2 SDF SMILES Flexibase

967771

Analogs

8216125

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And 215 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)	-3.63	3.78	-27.72	0	1	1	0	74.147	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = keggviapc
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 'keggviapc' 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=keggviapc&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": "keggviapc"        

    });
</script>