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)	2.25	3.02	-27.34	1	1	1	14	100.166	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.25	2.45	-1.96	0	1	0	12	99.158	2	↓ MOL2 SDF SMILES Flexibase

84397755

Analogs

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Popular Name: Indirubin Indirubin

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.18	5.48	-12.6	1	4	0	59	262.268	1	↓ MOL2 SDF SMILES Flexibase

72171096

Analogs

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Popular Name: lupulone lupulone

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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

13246

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)	0.88	0.14	-48.46	2	4	-1	81	153.113	1	↓ MOL2 SDF SMILES Flexibase

22066252

Analogs

13779018

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Popular Name: quisqualic acid quisqualic 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)	-4.04	-4.73	-52.73	3	8	-1	139	188.119	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.04	-5.08	-89.4	2	8	-2	137	187.111	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.04	-7.92	-16.73	4	8	0	132	189.127	3	↓ MOL2 SDF SMILES Flexibase

13779018

Analogs

22066252

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Popular Name: QUISQUALIC ACID QUISQUALIC ACID

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And 9 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)	-4.04	-4.9	-43.55	3	8	-1	139	188.119	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-4.04	-5.21	-87.71	2	8	-2	137	187.111	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-4.04	-7.81	-15.85	4	8	0	132	189.127	3	↓ MOL2 SDF SMILES Flexibase

388198

Analogs

558

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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	-2.59	-48.05	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-2.98	-5.39	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

558

Analogs

388198

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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	-2.67	-47.53	5	3	1	68	154.189	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.55	-3.12	-5.5	4	3	0	66	153.181	2	↓ MOL2 SDF SMILES Flexibase

4098704

Analogs

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Popular Name: Rhein Rhein

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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)	3.00	4.46	-50.47	2	6	-1	115	283.215	1	↓ MOL2 SDF SMILES Flexibase

895535

Analogs

34618471
34618473

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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)	-0.25	-4.69	-45.38	3	5	-1	100	197.166	3	↓ MOL2 SDF SMILES Flexibase

4097803

Analogs

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Popular Name: cucurbitacin i cucurbitacin i

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Sigma Aldrich (Building Blocks)
- C4493|SIGMA

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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	3.89	-15.77	4	7	0	132	514.659	4	↓ MOL2 SDF SMILES Flexibase

1532620

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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)	-1.10	0.98	-62.79	3	3	0	68	103.121	3	↓ MOL2 SDF SMILES Flexibase

18043251

Analogs

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Popular Name: Theophylline Theophylline

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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)	0.00	3.24	-11.33	1	6	0	73	180.167	0	↓ MOL2 SDF SMILES Flexibase

3977903

Analogs

3831599

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Popular Name: URSODIOL URSODIOL

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MicroSource Pharmakon
- 01500605
MicroSource US Drugs
- 01500605

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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)	4.25	7.71	-45.97	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.74	-7.17	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

3977902

Analogs

3831599

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Popular Name: URSODIOL URSODIOL

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MicroSource Pharmakon
- 01500605
MicroSource US Drugs
- 01500605

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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)	4.25	7.75	-47.16	2	4	-1	81	391.572	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.25	5.77	-6.78	3	4	0	78	392.58	4	↓ MOL2 SDF SMILES Flexibase

4978673

Analogs

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Popular Name: stearic acid stearic 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)	8.07	13.64	-44.83	0	2	-1	40	283.476	16	↓ MOL2 SDF SMILES Flexibase

2233

Analogs

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Popular Name: Tyramine Tyramine

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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)	0.44	0.46	-47.41	4	2	1	48	138.19	2	↓ MOL2 SDF SMILES Flexibase

1554

Analogs

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Popular Name: Salicylic acid Salicylic 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)	1.87	3.11	-51.26	1	3	-1	60	137.114	1	↓ MOL2 SDF SMILES Flexibase

3802189

Analogs

4474613
4521470
4543724
4544257
8860490

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Popular Name: LINOLENIC ACID LINOLENIC 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)	5.84	13.66	-43.79	0	2	-1	40	277.428	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	5.84	11.68	-5.61	1	2	0	37	278.436	13	↓ MOL2 SDF SMILES Flexibase

3777423

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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)	6.13	13.66	-43.62	0	2	-1	40	277.428	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.13	11.68	-5.43	1	2	0	37	278.436	13	↓ MOL2 SDF SMILES Flexibase

8101126

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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)	-1.20	-4.03	-29.86	6	3	1	77	60.08	0	↓ MOL2 SDF SMILES Flexibase

4097543

Analogs

34455267
1530444
1530448
901236

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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	-9.64	-43.48	4	7	-1	130	193.131	1	↓ MOL2 SDF SMILES Flexibase

4213449

Analogs

1530444
1530448
901236

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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	-9.44	-46.09	4	7	-1	130	193.131	1	↓ MOL2 SDF SMILES Flexibase

6072466

Analogs

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Popular Name: palmitic acid palmitic 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)	7.06	2.36	-44.91	0	2	-1	40	255.422	14	↓ MOL2 SDF SMILES Flexibase

3938746

Analogs

5226647
5226650

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Popular Name: Reserpine Reserpine

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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)	5.01	11.7	-45.84	2	11	1	119	609.696	10	↓ MOL2 SDF SMILES Flexibase

3831404

Analogs

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Popular Name: Quinine Quinine

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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)	3.06	7.18	-40.05	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.62	-89.58	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

1319234

Analogs

1842530
2020519
4289113
4521307
6484901

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Popular Name: quinine sulfate quinine sulfate

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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)	3.06	6.23	-42.32	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.66	-92.63	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

895081

Analogs

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Popular Name: Citric acid Citric 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)	-1.98	3.22	-217.8	1	7	-3	141	189.099	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.98	1.24	-131.87	2	7	-2	138	190.107	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.98	-0.74	-64.58	3	7	-1	135	191.115	5	↓ MOL2 SDF SMILES Flexibase

895199

Analogs

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Popular Name: Levodopa Levodopa

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.20	-0.91	-39.4	5	5	0	108	197.19	3	↓ MOL2 SDF SMILES Flexibase

3872989

Analogs

3995575
5855933
34599078

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Popular Name: kainic acid kainic acid

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Vendors

MicroSource Pharmakon
- 02300228
MicroSource World Drugs
- 02300228

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)	-0.81	5.18	-75.46	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

1481864

Analogs

3995575
5855933
34599078

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Popular Name: kainic acid kainic acid

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Vendors

MicroSource Pharmakon
- 02300228
MicroSource World Drugs
- 02300228

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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)	-0.81	4.8	-77.14	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

3872987

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic acid

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Vendors

MicroSource Pharmakon
- 02300228
MicroSource World Drugs
- 02300228

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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)	-0.81	4.9	-80.27	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

2008786

Analogs

3995575
5855933
34599078

Draw Identity 99% 90% 80% 70%

Popular Name: kainic acid kainic acid

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Vendors

MicroSource Pharmakon
- 02300228
MicroSource World Drugs
- 02300228

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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)	-0.81	4.7	-80.4	2	5	-1	97	212.225	4	↓ MOL2 SDF SMILES Flexibase

18217584

Analogs

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And 113 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)	-0.85	0.85	-42.34	4	3	1	56	112.156	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-0.85	1.31	-96.9	5	3	2	58	113.164	2	↓ MOL2 SDF SMILES Flexibase

4474696

Analogs

5972968
12504416
13507096
13507098
13507099

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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)	6.42	14.92	-43.78	0	2	-1	40	303.466	14	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.42	12.94	-5.78	1	2	0	37	304.474	14	↓ MOL2 SDF SMILES Flexibase

5567588

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Labotest
- LT00159493

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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)	-0.45	-7.79	-55.22	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

1532490

Analogs

3919243
3947475
3947476
4096248
4102407

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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)	-0.45	-8.03	-50.97	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

3947475

Analogs

3947476
4096248
4102407
6482465
12153524

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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)	-0.45	-8.39	-51.55	5	9	-1	167	353.303	5	↓ MOL2 SDF SMILES Flexibase

1532729

Analogs

1544807
22060223
22060226

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Popular Name: Thioctic acid Thioctic 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)	2.25	8.46	-48.23	0	2	-1	40	205.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.48	-10.28	1	2	0	37	206.332	5	↓ MOL2 SDF SMILES Flexibase

1544807

Analogs

22060223
22060226
1532729

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Popular Name: Lipoic acid Lipoic 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)	2.25	8.4	-47.34	0	2	-1	40	205.324	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.25	6.42	-9.4	1	2	0	37	206.332	5	↓ MOL2 SDF SMILES Flexibase

1795

Analogs

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Popular Name: nicotinic acid nicotinic 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)	0.27	3.29	-45.83	0	3	-1	53	122.103	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.27	3.74	-46.83	1	3	0	54	123.111	1	↓ MOL2 SDF SMILES Flexibase

6845860

Analogs

33822153
4529321

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Popular Name: oleic acid oleic 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)	7.58	13.34	-45.08	0	2	-1	40	281.46	15	↓ MOL2 SDF SMILES Flexibase

22064260

Analogs

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Popular Name: MUSCIMOL MUSCIMOL

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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	-3.98	-69.85	3	4	0	77	114.104	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.25	-4.38	-47.41	2	4	-1	75	113.096	1	↓ MOL2 SDF SMILES Flexibase

1532552

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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)	-1.54	-1.56	-97.63	6	2	2	55	90.17	3	↓ MOL2 SDF SMILES Flexibase

39090

Analogs

39089

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Popular Name: DL-Adrenaline DL-Adrenaline

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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)	-0.06	-2.87	-46.53	5	4	1	77	184.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-4.37	-7.91	4	4	0	73	183.207	3	↓ MOL2 SDF SMILES Flexibase

39089

Analogs

39090

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Popular Name: L-Adrenaline L-Adrenaline

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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)	-0.06	-2.8	-45.1	5	4	1	77	184.215	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.06	-4.26	-7.35	4	4	0	73	183.207	3	↓ MOL2 SDF SMILES Flexibase

57624

Analogs

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Popular Name: Norepinephrine Norepinephrine

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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)	-1.04	-4.68	-50.09	6	4	1	88	170.188	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	-5.06	-7.63	5	4	0	87	169.18	2	↓ MOL2 SDF SMILES Flexibase

57623

Analogs

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Popular Name: noradrenaline noradrenaline

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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)	-1.04	-4.76	-51.58	6	4	1	88	170.188	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.04	-5.21	-8.21	5	4	0	87	169.18	2	↓ MOL2 SDF SMILES Flexibase

5224164

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Popular Name: acetic acid acetic 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)	-0.23	1.16	-44.05	0	2	-1	40	59.044	0	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>