ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	94	0.47	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.45	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT5B-1-E	Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	44	0.49	Binding ≤ 10μM
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	4	0.56	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	300	0.43	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4900	0.35	Binding ≤ 10μM
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	160	0.45	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	160	0.45	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.45	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	46	0.49	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	645	0.41	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	645	0.41	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	645	0.41	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	645	0.41	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	30	0.50	Binding ≤ 10μM
HRH2-2-E	Histamine H2 Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	30	0.50	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.50	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	30	0.50	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5470	0.35	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.33	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	74	0.48	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	42	0.49	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	5	0.55	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.36	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.36	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.36	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.36	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.36	Functional ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	60	0.48	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	810	0.41	Functional ≤ 10μM
DRD2-14-E	Dopamine D2 Receptor (cluster #14 Of 24), Eukaryotic	Eukaryotes	645	0.41	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	65	0.48	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	46	0.49	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	12	0.53	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1259	0.39	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	300	0.43	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	85	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.35	Functional ≤ 10μM

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)	4.16	12.58	-35.72	1	2	1	8	281.423	4	↓ MOL2 SDF SMILES Flexibase

3831404

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinine Quinine

Find On: PubMed — Wikipedia — Google

Vendors

And 101 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	0.31	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.36	ADME/T ≤ 10μM
CP2DI-1-E	Cytochrome P450 2D18 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1700	0.34	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	94	0.41	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	652	0.36	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	81	0.41	Functional ≤ 10μM
Z50460-2-O	Leishmania Major (cluster #2 Of 4), Other	Other	9530	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	10000	0.29	Functional ≤ 10μM

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

8078162

Analogs

34588958

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 26 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	80	0.35	Functional ≤ 10μM

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)	6.83	0.94	-11.71	0	2	0	25	360.46	2	↓ MOL2 SDF SMILES Flexibase

28887147

Analogs

34937021
41655078

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	13	0.85	Functional ≤ 10μM

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	5.22	-8.43	0	3	0	33	180.251	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.42	3	-5.82	1	3	0	38	180.251	1	↓ MOL2 SDF SMILES Flexibase

4344556

Analogs

34939315
34939331
34939336
34939338
34939340

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 67 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	398	0.56	Functional ≤ 10μM

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	5.3	-8.73	1	3	38	228.173	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.33	5.58	-7.26	0	3	33	228.173	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.70	3.44	-7.68	1	3	38	228.173	2	↓ MOL2 SDF SMILES Flexibase

18084719

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 5 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	40	0.55	Functional ≤ 10μM

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)	3.05	8.69	-15.45	1	3	0	38	250.301	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.51	6.69	-7.89	1	3	0	38	250.301	2	↓ MOL2 SDF SMILES Flexibase

1764527

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	2000	0.38	Functional ≤ 10μM

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)	2.76	5.83	-42.59	1	5	-1	73	278.291	2	↓ MOL2 SDF SMILES Flexibase

6483269

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 25 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	6	0.55	Functional ≤ 10μM

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	0.51	-17.17	1	4	0	54	278.311	3	↓ MOL2 SDF SMILES Flexibase

5212215

Analogs

38004135

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 42 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	1	0.90	Functional ≤ 10μM

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	5.47	-13.14	1	3	38	208.648	1	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.46	5.72	-9.41	0	3	33	208.648	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.46	3.55	-6.07	1	3	38	208.648	1	↓ MOL2 SDF SMILES Flexibase

119332

Analogs

4228177

Draw Identity 99% 90% 80% 70%

Popular Name: Neocuproine Neocuproine

Find On: PubMed — Wikipedia — Google

Vendors

And 55 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	80	0.62	Functional ≤ 10μM

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)	2.01	6.6	-13.89	0	2	0	26	208.264	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.01	7.07	-26.75	1	2	1	27	209.272	0	↓ MOL2 SDF SMILES Flexibase

3845641

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CAY10550 CAY10550

Find On: PubMed — Wikipedia — Google

Vendors

And 3 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-2-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #2 Of 3), Other	Other	3	0.57	Functional ≤ 10μM

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)	2.96	2.2	-14.06	0	6	0	78	281.271	3	↓ MOL2 SDF SMILES Flexibase

4689165

Analogs

19721273

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 13 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	10	0.23	Functional ≤ 10μM

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)	10.76	0.9	-13.88	2	4	0	57	614.752	4	↓ MOL2 SDF SMILES Flexibase

4208821

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: TMPyP4 TMPyP4

Find On: PubMed — Wikipedia — Google

Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
TERT-1-E	Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic	Eukaryotes	740	0.17	Binding ≤ 10μM
TERT-1-E	Telomerase Reverse Transcriptase (cluster #1 Of 2), Eukaryotic	Eukaryotes	8900	0.14	Binding ≤ 10μM
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	4500	0.14	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	6100	0.14	Functional ≤ 10μM
Z81138-3-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #3 Of 3), Other	Other	130	0.19	Functional ≤ 10μM
Z81247-7-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #7 Of 9), Other	Other	3000	0.15	Functional ≤ 10μM

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)	-6.37	24.54	-432.11	4	8	6	75	680.86	4	↓ MOL2 SDF SMILES Flexibase

3830246

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 34 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	0.30	Functional ≤ 10μM

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)	6.56	11.66	-76.98	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

3830247

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 33 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CHLE-2-E	Butyrylcholinesterase (cluster #2 Of 7), Eukaryotic	Eukaryotes	4500	0.27	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	300	0.33	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.27	Binding ≤ 10μM
ADO-1-E	Aldehyde Oxidase (cluster #1 Of 3), Eukaryotic	Eukaryotes	3300	0.27	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	33	0.37	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	8	0.40	Functional ≤ 10μM
Z80578-1-O	UV4 (cluster #1 Of 1), Other	Other	140	0.34	Functional ≤ 10μM
Z80667-1-O	AA8 (cluster #1 Of 2), Other	Other	1700	0.29	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	800	0.30	Functional ≤ 10μM

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)	6.56	11.53	-77.73	3	4	2	40	401.982	9	↓ MOL2 SDF SMILES Flexibase

1530860

Analogs

1530861
5850156
5850183
6424763
19144226

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 66 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	ADME/T ≤ 10μM

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	10.55	-81.59	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

1530861

Analogs

5850156
5850183
6424763
19144226
19144231

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

And 64 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.41	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	2512	0.36	Binding ≤ 10μM
NQO2-1-E	Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1500	0.37	Binding ≤ 10μM
PRIO-1-E	Prion Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	4000	0.34	Binding ≤ 10μM
HRP1-1-E	Histidine-rich Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	77	0.45	Functional ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	400	0.41	Binding ≤ 10μM
Z100275-1-O	Hemozoin (cluster #1 Of 1), Other	Other	77	0.45	Functional ≤ 10μM
Z100498-2-O	Hepatocytes (cluster #2 Of 2), Other	Other	1900	0.36	Functional ≤ 10μM
Z101682-1-O	BK Polyomavirus (cluster #1 Of 2), Other	Other	1700	0.37	Functional ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	14	0.50	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z50136-2-O	Plasmodium Falciparum (isolate FcB1 / Columbia) (cluster #2 Of 3), Other	Other	167	0.43	Functional ≤ 10μM
Z50424-2-O	Cryptosporidium Parvum (cluster #2 Of 2), Other	Other	27	0.48	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	100	0.45	Functional ≤ 10μM
Z50426-9-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z50468-2-O	Giardia Intestinalis (cluster #2 Of 4), Other	Other	401	0.41	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	72	0.45	Functional ≤ 10μM
Z50474-1-O	Plasmodium Yoelii (cluster #1 Of 1), Other	Other	106	0.44	Functional ≤ 10μM
Z80136-1-O	FM3A (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	0	0.00	Functional ≤ 10μM
Z80682-2-O	A549 (Lung Carcinoma Cells) (cluster #2 Of 11), Other	Other	40	0.47	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	4000	0.34	Functional ≤ 10μM
Z81247-1-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other	Other	9670	0.32	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 2), Other	Other	5100	0.34	ADME/T ≤ 10μM
Z80186-3-O	K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other	Other	32	0.48	ADME/T ≤ 10μM
Z80291-2-O	MRC5 (Embryonic Lung Fibroblast Cells) (cluster #2 Of 3), Other	Other	64	0.46	ADME/T ≤ 10μM
Z81020-1-O	HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other	Other	8300	0.32	ADME/T ≤ 10μM
Z81115-1-O	KB (Squamous Cell Carcinoma) (cluster #1 Of 3), Other	Other	600	0.40	ADME/T ≤ 10μM
Z81135-5-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #5 Of 6), Other	Other	7700	0.33	ADME/T ≤ 10μM

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	10.55	-81.48	3	3	2	31	321.896	8	↓ MOL2 SDF SMILES Flexibase

403582

Analogs

1280206
1319234
4289113
4521307
6484901

Draw Identity 99% 90% 80% 70%

Popular Name: MI MI

Find On: PubMed — Wikipedia — Google

Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.30	Binding ≤ 10μM
KCND2-1-E	Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.33	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6490	0.30	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.31	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.47	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4	0.49	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	51	0.43	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.31	Functional ≤ 10μM

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	7.17	-40.03	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.61	-90.06	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

3831403

Analogs

4289113
4521307
6484901

Draw Identity 99% 90% 80% 70%

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:

Find On: PubMed — Wikipedia — Google

Vendors

And 45 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.30	Binding ≤ 10μM
KCND2-1-E	Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.33	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6490	0.30	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.31	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.47	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4	0.49	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	51	0.43	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.31	Functional ≤ 10μM

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	6.3	-41.9	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.73	-91.82	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

3831405

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Quinidine Quinidine

Find On: PubMed — Wikipedia — Google

Vendors

eMolecules

And 75 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.30	Binding ≤ 10μM
KCND2-1-E	Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.33	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6490	0.30	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.31	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.47	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4	0.49	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	51	0.43	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.31	Functional ≤ 10μM

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	7.47	-38.76	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	7.91	-89.66	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

4521307

Analogs

402416

Draw Identity 99% 90% 80% 70%

Popular Name: Quindine Quindine

Find On: PubMed — Wikipedia — Google

Vendors

And 14 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNA5-1-E	Voltage-gated Potassium Channel Subunit Kv1.5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7300	0.30	Binding ≤ 10μM
KCND2-1-E	Potassium Voltage-gated Channel Subfamily D Member 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.33	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6490	0.30	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	5000	0.31	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3200	0.32	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 2), Eukaryotic	Eukaryotes	5600	0.31	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.47	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2800	0.32	ADME/T ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	4	0.49	Functional ≤ 10μM
Z50426-6-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #6 Of 9), Other	Other	51	0.43	Functional ≤ 10μM
Z81138-1-O	ScN2a (Scrapie-infected Neuroblastoma Cells) (cluster #1 Of 3), Other	Other	5000	0.31	Functional ≤ 10μM

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	6.29	-42.11	2	4	1	47	325.432	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.06	6.72	-92.39	3	4	2	48	326.44	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z81138
anotation.type = F10
page.format = summary
page.num = 1
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 INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z81138' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Z81138&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', {
        "annotation.name": "Z81138"        

    });
</script>