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)	2.42	7.89	-53.46	2	5	1	51	321.404	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.42	8.32	-91.18	3	5	2	53	322.412	3	↓ MOL2 SDF SMILES Flexibase

3820616

Analogs

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Popular Name: N/A N/A

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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)	3.83	-0.73	-49.96	4	7	1	92	422.505	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.46	-0.17	-87.78	3	7	0	98	421.497	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.83	-0.17	-87.78	3	7	0	94	421.497	9	↓ MOL2 SDF SMILES Flexibase

1535101

Analogs

3833880
8830650
8830651
11616637
35107904

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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	8.5	-58.63	2	9	-1	144	480.538	10	↓ MOL2 SDF SMILES Flexibase

11616637

Analogs

35107904
39293193
1535101

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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	-4.38	-62.73	2	9	-1	144	480.538	10	↓ MOL2 SDF SMILES Flexibase

4217736

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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)	2.69	7.67	-48.85	2	9	1	110	498.647	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.69	6.65	-22.44	1	9	0	109	497.639	10	↓ MOL2 SDF SMILES Flexibase

43201999

Analogs

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Popular Name: N/A N/A

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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)	2.51	7.61	-53.6	3	5	1	66	333.415	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	6.88	-92.85	7	7	2	113	438.963	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.51	6.24	-14.79	2	5	0	61	332.407	3	↓ MOL2 SDF SMILES Flexibase

968257

Analogs

43190979

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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)	4.19	12.75	-36.66	1	1	1	4	278.419	3	↓ MOL2 SDF SMILES Flexibase

603195

Analogs

3794622

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Popular Name: Nadifloxacin Nadifloxacin

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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	8.73	-70.79	1	6	-1	86	359.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.50	6.08	-32.34	2	6	0	89	360.385	1	↓ MOL2 SDF SMILES Flexibase

3794622

Analogs

603195

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Popular Name: Nadifloxacin Nadifloxacin

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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	8.73	-70.73	1	6	-1	86	359.377	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-2.50	6.06	-33.01	2	6	0	89	360.385	1	↓ MOL2 SDF SMILES Flexibase

7339

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Popular Name: BRL 54443 BRL 54443

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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	5.42	-40.52	3	3	1	40	231.319	1	↓ MOL2 SDF SMILES Flexibase

1842633

Analogs

32108748
39298020
39298021

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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	8.89	-40.02	2	2	1	26	256.369	6	↓ MOL2 SDF SMILES Flexibase

1530977

Analogs

6130066
7997897

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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)	5.25	13.58	-41.74	1	1	1	4	288.414	5	↓ MOL2 SDF SMILES Flexibase

967189

Analogs

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Popular Name: Creatinine Creatinine

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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)	-1.15	0.33	-14.7	2	4	0	59	113.12	0	↓ MOL2 SDF SMILES Flexibase

3830316

Analogs

5192442
5192451
1532548

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Popular Name: biotin biotin

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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)	0.76	3.51	-56.36	2	5	-1	81	243.308	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.76	1.53	-16.74	3	5	0	78	244.316	5	↓ MOL2 SDF SMILES Flexibase

Analogs

12466871
12466998
12503096
16036549
44135881

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Popular Name: Hyoscyamine Hyoscyamine

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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)	1.77	-0.01	-37.55	2	4	1	50	290.383	5	↓ MOL2 SDF SMILES Flexibase

12358661

Analogs

12466871
12466998
12503096
16036549
31554738

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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)	1.77	7.08	-39.97	2	4	1	51	290.383	5	↓ MOL2 SDF SMILES Flexibase

1618869

Analogs

1730667
1730669
5836947
5836963
32240796

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Popular Name: Fudosteine Fudosteine

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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	-0.19	-33.17	4	4	0	88	179.241	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.87	-0.48	-41.89	3	4	-1	86	178.233	6	↓ MOL2 SDF SMILES Flexibase

3781664

Analogs

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Popular Name: Pramipexole Pramipexole

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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	3.81	-44.37	4	3	1	56	212.342	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.09	4.24	-88	5	3	2	57	213.35	3	↓ MOL2 SDF SMILES Flexibase

3079340

Analogs

4831675
4831676

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Popular Name: L-Carnitine L-Carnitine

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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)	-4.57	4.42	-54.16	1	4	0	60	161.201	4	↓ MOL2 SDF SMILES Flexibase

160784

Analogs

518912
34363810

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Popular Name: Hordenine Hordenine

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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)	1.67	4.38	-38.98	2	2	1	25	166.244	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.67	1.91	-3.67	1	2	0	23	165.236	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.92	-18.76	5	10	0	153	504.501	5	↓ MOL2 SDF SMILES Flexibase

895459

Analogs

5843989
32189073
44214867
44214870

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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	1.17	-42.69	5	5	0	104	220.228	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	0.89	-49.26	4	5	-1	102	219.22	3	↓ MOL2 SDF SMILES Flexibase

895330

Analogs

5843989
32189073
44214867
44214870

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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	1.2	-34.71	5	5	0	104	220.228	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.58	0.89	-50.08	4	5	-1	102	219.22	3	↓ MOL2 SDF SMILES Flexibase

3860825

Analogs

3881666
3953891
3977785
4398249
4535881

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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)	3.22	8.17	-43.2	3	5	1	67	355.458	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.22	6.05	-10.14	2	5	0	66	354.45	2	↓ MOL2 SDF SMILES Flexibase

57530

Analogs

3651083
3651084
4262569
4262570
5811656

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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	7.38	-51.89	2	5	1	54	344.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.21	-11.34	1	5	0	49	343.423	6	↓ MOL2 SDF SMILES Flexibase

57531

Analogs

3651083
3651084
4262569
4262570
5811656

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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	7.39	-51.14	2	5	1	54	344.431	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.75	6.11	-10.65	1	5	0	49	343.423	6	↓ MOL2 SDF SMILES Flexibase

733

Analogs

403588

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Popular Name: Synephrine Synephrine

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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	-0.78	-43.1	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.29	-5.42	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

403588

Analogs

733

Draw Identity 99% 90% 80% 70%

Popular Name: Synephrine Synephrine

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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	-0.72	-42.44	4	3	1	57	168.216	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	-2.17	-5.01	3	3	0	52	167.208	3	↓ MOL2 SDF SMILES Flexibase

1280591

Analogs

5223924
5510156
181

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Popular Name: Sinomenine Sinomenine

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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)	0.85	6.37	-62.26	2	5	1	60	330.404	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.85	4.14	-13.78	1	5	0	59	329.396	2	↓ MOL2 SDF SMILES Flexibase

9214237

Analogs

5273809
8681449
3860720

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Popular Name: Shikimic acid Shikimic acid

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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)	-1.57	-6.88	-52.19	3	5	-1	100	173.144	1	↓ MOL2 SDF SMILES Flexibase

8681449

Analogs

9214237
5273809
3860720

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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)	-1.57	-3.89	-46.33	3	5	-1	101	173.144	1	↓ MOL2 SDF SMILES Flexibase

3870235

Analogs

5273809
8681449
9214237

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	-1.57	-7.38	-48.13	3	5	-1	100	173.144	1	↓ MOL2 SDF SMILES Flexibase

3860720

Analogs

5273809
8681449
9214237

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Popular Name: Shikimic acid Shikimic acid

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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)	-1.57	-3.21	-47.57	3	5	-1	101	173.144	1	↓ MOL2 SDF SMILES Flexibase

3809490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Taurine Taurine

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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)	-3.80	-4.36	-57.03	3	4	0	85	125.149	2	↓ MOL2 SDF SMILES Flexibase

3786192

Analogs

4475353
12503133
31356637

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Popular Name: Sulindac Sulindac

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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)	2.15	10.74	-59.16	0	3	-1	57	355.41	4	↓ MOL2 SDF SMILES Flexibase

4475353

Analogs

12503133
31356637
3786192

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Popular Name: Sulindac Sulindac

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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)	2.15	10.74	-65.87	0	3	-1	57	355.41	4	↓ MOL2 SDF SMILES Flexibase

57464

Analogs

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Popular Name: Pyrimethamine Pyrimethamine

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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)	2.84	6.53	-28.58	5	4	1	79	249.725	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	6.08	-5.33	4	4	0	78	248.717	2	↓ MOL2 SDF SMILES Flexibase

3817234

Analogs

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Popular Name: Maraviroc Maraviroc

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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)	3.50	16.04	-72.01	2	6	1	64	514.685	8	↓ MOL2 SDF SMILES Flexibase

13682481

Analogs

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Popular Name: elvitegravir elvitegravir

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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)	3.59	10.77	-65.17	1	6	-1	92	446.882	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.93	11.38	-50.45	3	7	1	74	352.466	4	↓ MOL2 SDF SMILES Flexibase

895132

Analogs

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Popular Name: Butyric acid Butyric acid

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And 67 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)	1.00	3.61	-43.26	0	2	-1	40	87.098	2	↓ MOL2 SDF SMILES Flexibase

34676245

Analogs

34676244

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Popular Name: D-Cycloserine D-Cycloserine

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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)	DL
Ref Reference (pH 7)	-1.71	-5.16	-42.02	3	4	0	72	102.093	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.71	-6.26	-6.38	3	4	0	68	102.093	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.71	-5.45	-42.88	2	4	-1	71	101.085	↓ MOL2 SDF SMILES Flexibase

13125932

Analogs

525860
1088597
2034193

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Popular Name: Methscopolamine Methscopolamine

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And 5 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)	-2.93	7.41	-35.57	1	5	1	59	318.393	5	↓ MOL2 SDF SMILES Flexibase

34893072

Analogs

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Popular Name: N/A N/A

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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)	1.72	7.59	-35	3	7	1	80	395.483	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.72	7.1	-11.67	2	7	0	79	394.475	5	↓ MOL2 SDF SMILES Flexibase

1530689

Analogs

1530690
1849472
8602413
13319948
44699472

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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)	6.06	15.81	-35.9	1	2	1	14	372.532	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.06	13.36	-4.97	0	2	0	12	371.524	8	↓ MOL2 SDF SMILES Flexibase

1533102

Analogs

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Popular Name: Nicorandil Nicorandil

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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)	0.52	3.37	-9.16	1	7	0	97	211.177	5	↓ MOL2 SDF SMILES Flexibase

607971

Analogs

643055
896740
3872945
3944782
596881

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And 52 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)	5.72	14.15	-35.65	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.63	-6.4	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

896740

Analogs

3944782
596881

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And 50 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)	5.72	13.6	-35.01	1	3	1	28	417.143	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.72	13.09	-6.46	0	3	0	27	416.135	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>