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)	-2.21	4.48	-122.21	6	13	-2	225	438.404	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.21	4.93	-127.62	7	13	-1	226	439.412	9	↓ MOL2 SDF SMILES Flexibase

538337

Analogs

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Popular Name: Sertindole Sertindole

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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)	3.84	13.19	-49.8	2	5	1	42	441.958	5	↓ MOL2 SDF SMILES Flexibase

2001740

Analogs

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Popular Name: Amineptine Amineptine

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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)	4.70	13.2	-69.16	2	3	0	57	337.463	8	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.70	11.23	-43.27	3	3	1	54	338.471	8	↓ MOL2 SDF SMILES Flexibase

8099545

Analogs

7996519

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.2	-42.99	1	2	1	17	318.238	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.54	-4.17	0	2	0	16	317.23	4	↓ MOL2 SDF SMILES Flexibase

7996519

Analogs

8099545

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Popular Name: Zimeldine Zimeldine

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.37	10.2	-41.9	1	2	1	17	318.238	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.37	7.55	-4.86	0	2	0	16	317.23	4	↓ MOL2 SDF SMILES Flexibase

2166

Analogs

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Popular Name: Tienilic acid Tienilic 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)	3.81	8.51	-46.08	0	4	-1	66	330.168	5	↓ MOL2 SDF SMILES Flexibase

3871798

Analogs

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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)	-0.20	2.84	-25.7	7	5	1	104	158.229	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-0.20	2.71	-4.62	7	5	0	104	158.229	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.06	4.04	-5.71	6	5	0	98	157.221	6	↓ MOL2 SDF SMILES Flexibase

57537

Analogs

32264981

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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)	3.33	9.6	-44.32	0	4	-1	62	290.726	4	↓ MOL2 SDF SMILES Flexibase

2146

Analogs

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Popular Name: INN INN

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Vendors

Chembo Pharma
- KB-219366

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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)	3.76	10.55	-39.34	1	2	1	8	287.452	4	↓ MOL2 SDF SMILES Flexibase

1532186

Analogs

1532185

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Popular Name: Prenylamine Prenylamine

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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)	5.69	14.22	-40.29	2	1	1	17	330.495	8	↓ MOL2 SDF SMILES Flexibase

1532185

Analogs

1532186

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Popular Name: Prenylamine Prenylamine

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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)	5.69	14.22	-39.91	2	1	1	17	330.495	8	↓ MOL2 SDF SMILES Flexibase

3874580

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And 11 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)	4.18	11.68	-35.93	1	4	1	40	336.496	13	↓ MOL2 SDF SMILES Flexibase

2510048

Analogs

1733848

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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)	2.47	10.02	-90.68	2	3	2	22	263.41	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.47	7.16	-4.25	0	3	0	19	261.394	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.47	9.64	-41.53	1	3	1	21	262.402	6	↓ MOL2 SDF SMILES Flexibase

1782155

Analogs

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Popular Name: Dipyrone Dipyrone

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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)	-1.50	2.74	-72.05	0	7	-1	87	310.355	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.50	3.49	-38.8	1	7	0	89	311.363	4	↓ MOL2 SDF SMILES Flexibase

1872015

Analogs

70

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Popular Name: Benoxaprofen Benoxaprofen

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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)	4.53	-0.61	-46.47	0	4	-1	66	300.721	3	↓ MOL2 SDF SMILES Flexibase

Analogs

1872015
33420303

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Popular Name: Benoxaprofen Benoxaprofen

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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)	4.53	-0.61	-46.43	0	4	-1	66	300.721	3	↓ MOL2 SDF SMILES Flexibase

4617749

Analogs

34007650

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Popular Name: Nimesulide Nimesulide

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And 32 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)	2.81	4.93	-37.19	0	7	-1	103	307.307	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.81	4.82	-11.73	1	7	0	101	308.315	5	↓ MOL2 SDF SMILES Flexibase

5554746

Analogs

44123539
44123545
44123555

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Popular Name: Oxyphenbutazone Oxyphenbutazone

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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)	3.67	6.35	-49.07	1	5	-1	70	323.372	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.67	6.33	-48.83	1	5	-1	70	323.372	5	↓ MOL2 SDF SMILES Flexibase

3780343

Analogs

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Popular Name: Tolrestat Tolrestat

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.71	10.02	-52.28	0	4	-1	53	356.345	6	↓ MOL2 SDF SMILES Flexibase

122765

Analogs

6092931
6092946
37024145

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Popular Name: Effox Effox

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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)	3.02	4.67	-45.57	3	1	1	28	184.69	2	↓ MOL2 SDF SMILES Flexibase

5065160

Analogs

5065159

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Popular Name: Fencamfamine Fencamfamine

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Vendors

Toronto Research Chemicals
- F247270
Innovapharm BB Make on Demand
- BBV-00063749

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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	0.2	-37.63	2	1	1	16	216.348	3	↓ MOL2 SDF SMILES Flexibase

5065159

Analogs

5065160

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Popular Name: Fencamfamine Fencamfamine

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Toronto Research Chemicals
- F247270
Innovapharm BB Make on Demand
- BBV-00063749

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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	1.23	-30.24	2	1	1	16	216.348	3	↓ MOL2 SDF SMILES Flexibase

2004103

Analogs

9133461

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Popular Name: Temafloxacin Temafloxacin

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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)	0.37	11.86	-94.26	2	6	0	82	417.387	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.37	10.62	-61.88	1	6	-1	77	416.379	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.38	9.85	-78.71	3	6	1	85	418.395	2	↓ MOL2 SDF SMILES Flexibase

9133461

Analogs

2004103

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Popular Name: Temafloxacin Temafloxacin

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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)	0.37	0.76	-96.96	2	6	0	82	417.387	3	↓ MOL2 SDF SMILES Flexibase

3782486

Analogs

607970

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Popular Name: Mibefradil Mibefradil

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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)	5.56	14.86	-54.6	2	6	1	69	496.647	12	↓ MOL2 SDF SMILES Flexibase

4213101

Analogs

597290
607849

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Popular Name: Encainide Encainide

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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)	4.46	11.11	-48.47	2	4	1	43	353.486	6	↓ MOL2 SDF SMILES Flexibase

607849

Analogs

4213101
597290

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Popular Name: Encainide Encainide

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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)	4.46	1.53	-49.51	2	4	1	42	353.486	6	↓ MOL2 SDF SMILES Flexibase

3786466

Analogs

8830624
33884202
1909

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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)	3.97	11.27	-39.66	2	2	1	20	315.506	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.97	9.08	-5.67	1	2	0	19	314.498	4	↓ MOL2 SDF SMILES Flexibase

538065

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And 25 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)	4.06	14.82	-48.69	1	7	1	57	471.025	10	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.06	12.61	-18.23	0	7	0	56	470.017	10	↓ MOL2 SDF SMILES Flexibase

21989209

Analogs

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Popular Name: trilostane trilostane

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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	4.2	-11.31	1	4	0	74	329.44	0	↓ MOL2 SDF SMILES Flexibase

4759

Analogs

531272

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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)	5.00	10.53	-34.64	1	1	1	4	280.863	5	↓ MOL2 SDF SMILES Flexibase

531272

Analogs

4759

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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)	5.00	10.74	-33.26	1	1	1	4	280.863	5	↓ MOL2 SDF SMILES Flexibase

12503245

Analogs

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Popular Name: tegaserod tegaserod

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Vendors

American Custom Chemicals Corp.
- API0004333

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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	5.57	-58.62	6	6	1	95	302.402	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.33	5.67	-20.15	5	6	0	93	301.394	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.33	6.02	-105.65	7	6	2	96	303.41	9	↓ MOL2 SDF SMILES Flexibase

13537284

Analogs

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Popular Name: Alosetron Alosetron

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And 21 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)	1.25	8.94	-44.5	2	5	1	55	295.366	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.25	8.94	-43.84	2	5	1	55	295.366	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	8.47	-18.57	1	5	0	54	294.358	2	↓ MOL2 SDF SMILES Flexibase

14768667

Analogs

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And 34 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	5.93	-7.01	7	5	0	100	206.273	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.17	4.94	-28.01	7	5	1	104	206.273	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.43	5.35	-6.17	6	5	0	98	205.265	6	↓ MOL2 SDF SMILES Flexibase

3830323

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: WIN-32784 WIN-32784

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Vendors

Tetrahedron Building Blocks
- TS82607

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)	6.26	2.45	-48.8	3	6	1	89	462.566	10	↓ MOL2 SDF SMILES Flexibase

896452

Analogs

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Popular Name: WIN-32784 WIN-32784

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Vendors

Tetrahedron Building Blocks
- TS82607

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)	6.26	2.37	-48.02	3	6	1	89	462.566	10	↓ MOL2 SDF SMILES Flexibase

2097

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Sulfalene Sulfalene

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Vendors

And 36 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)	0.38	-1.72	-51.3	2	7	-1	109	279.301	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.38	-1.22	-13.36	3	7	0	107	280.309	4	↓ MOL2 SDF SMILES Flexibase

601274

Analogs

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Popular Name: Astemizole Astemizole

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Vendors

And 20 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)	5.71	17.29	-53.86	2	5	1	44	459.589	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.71	17.71	-105.8	3	5	2	45	460.597	8	↓ MOL2 SDF SMILES Flexibase

3775140

Analogs

4215367

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Popular Name: cisapride cisapride

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Vendors

And 11 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)	3.99	8.67	-54.72	4	7	1	87	466.961	9	↓ MOL2 SDF SMILES Flexibase

1612

Analogs

294

Draw Identity 99% 90% 80% 70%

Popular Name: Fenfluramine Fenfluramine

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Vendors

APIChem
- AC-16024
Bosche Scientific
- F6470
IBScreen
- STOCK5S-44738
IBScreen BuildingBlocks
- BB_SC-02106
Labotest
- LT00244802

And 17 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)	3.48	7.69	-38.85	2	1	1	17	232.269	5	↓ MOL2 SDF SMILES Flexibase

294

Analogs

1612

Draw Identity 99% 90% 80% 70%

Popular Name: Fenfluramine Fenfluramine

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Vendors

American Custom Chemicals Corp.
- API0001389
- API0009056
APIChem
- AC-16024
Bosche Scientific
- F6470
Labotest
- LT00244802

And 15 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)	3.48	7.61	-39.24	2	1	1	17	232.269	5	↓ MOL2 SDF SMILES Flexibase

11330186

Analogs

8101062
9831786
9831787

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Vendors

And 6 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)	4.45	9.79	-51.62	2	6	-1	103	458.55	11	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.45	10.19	-65.02	3	6	0	104	459.558	11	↓ MOL2 SDF SMILES Flexibase

2021799

Analogs

5851655
5851780
5851784
597536

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Popular Name: Remoxipride Remoxipride

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Vendors

And 10 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)	2.71	6.61	-41.71	2	5	1	52	372.283	6	↓ MOL2 SDF SMILES Flexibase

1930

Analogs

157545
157548
2009381
2009382
2009383

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Popular Name: PPA PPA

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Vendors

And 12 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)	0.33	0.86	-42.61	4	2	1	48	152.217	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.33	0.53	-3.25	3	2	0	46	151.209	2	↓ MOL2 SDF SMILES Flexibase

967787

Analogs

587541

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Popular Name: Grepafloxacin Grepafloxacin

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Vendors

And 3 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)	2.17	10.27	-99.09	2	6	0	82	359.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.42	8.46	-83.99	3	6	1	85	360.409	2	↓ MOL2 SDF SMILES Flexibase

587541

Analogs

967787

Draw Identity 99% 90% 80% 70%

Popular Name: Grepafloxacin Grepafloxacin

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Vendors

And 3 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)	2.17	10.27	-104.27	2	6	0	82	359.401	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.42	8.43	-82.75	3	6	1	85	360.409	2	↓ MOL2 SDF SMILES Flexibase

3812892

Analogs

3929426

Draw Identity 99% 90% 80% 70%

Popular Name: Terfenadine Terfenadine

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Vendors

And 17 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)	6.17	14.49	-42.25	3	3	1	45	472.693	9	↓ MOL2 SDF SMILES Flexibase

8214629

Analogs

38141475
8214628

Draw Identity 99% 90% 80% 70%

Popular Name: Nonoxynol-9 Nonoxynol-9

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Vendors

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)	4.12	11.13	-18.22	1	10	0	103	616.833	35	↓ MOL2 SDF SMILES Flexibase

2568176

Analogs

32265516
34458035
39124488

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Vendors

And 11 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)	3.03	9.24	-10.71	0	3	0	35	250.301	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = basic
page.num = 1
catalog.name = dbwd
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 'dbwd' 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

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Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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