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

1536779

Analogs

1536780
22060628
32112083
32112085
32112087

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And 54 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.57	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	20	0.51	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	870	0.40	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.60	Binding ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.40	ADME/T ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	5	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)	4.69	9.87	-43.04	2	2	1	26	298.431	6	↓ MOL2 SDF SMILES Flexibase

1319785

Analogs

3875336
4214983

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Popular Name: Cocaethylene Cocaethylene

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Vendors

Sigma Aldrich (Building Blocks)
- C7073|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	1202	0.36	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.30	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	130	0.42	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	195	0.41	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	5801	0.32	Binding ≤ 10μM
Z100251-1-O	Monoclonal Antibody (mAb) 2E2 (cluster #1 Of 1), Other	Other	3	0.52	Binding ≤ 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)	3.24	3.68	-33.02	1	5	1	57	318.393	6	↓ MOL2 SDF SMILES Flexibase

3872127

Analogs

4214983

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Popular Name: Cocaethylene Cocaethylene

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Vendors

Sigma Aldrich (Building Blocks)
- C7073|SIGMA

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-4-E	HERG (cluster #4 Of 5), Eukaryotic	Eukaryotes	1202	0.36	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.30	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	130	0.42	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	195	0.41	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	5801	0.32	Binding ≤ 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)	3.24	3.43	-42.14	1	5	1	57	318.393	6	↓ MOL2 SDF SMILES Flexibase

27408416

Analogs

5760794

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Popular Name: isopropyl isopropyl

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Vendors

Toronto Research Chemicals
- D239800

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	41	0.47	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	285	0.42	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.54	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	67	0.46	Binding ≤ 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)	4.97	11.03	-43.4	1	3	1	31	414.307	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.97	8.63	-6.28	0	3	0	30	413.299	4	↓ MOL2 SDF SMILES Flexibase

13603629

Analogs

5161692

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Vendors

Enamine Building Blocks
- EN300-177933

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.97	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	9	0.94	Binding ≤ 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)	0.03	-4.35	-45.46	7	4	1	94	169.204	2	↓ MOL2 SDF SMILES Flexibase

5719749

Analogs

13143404
5719745

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	800	0.39	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3960	0.34	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	380	0.41	Binding ≤ 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)	4.12	10.85	-49.36	1	2	1	22	302.344	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.12	8.16	-7.96	0	2	0	20	301.336	3	↓ MOL2 SDF SMILES Flexibase

2275

Analogs

2284
6923
3996032

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Popular Name: Reboxetine Reboxetine

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And 3 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	14	0.48	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	503	0.38	Binding ≤ 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)	2.83	-1.24	-42.42	2	4	1	44	314.405	6	↓ MOL2 SDF SMILES Flexibase

2284

Analogs

6923
3996032
2275

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Popular Name: Reboxetine Reboxetine

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And 6 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OPRX-1-E	Nociceptin Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	14	0.48	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	503	0.38	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	5200	0.32	Binding ≤ 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)	2.83	-1.11	-41.16	2	4	1	44	314.405	6	↓ MOL2 SDF SMILES Flexibase

6923

Analogs

3996032
2275

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Popular Name: Reboxetine Reboxetine

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And 8 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	14	0.48	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	503	0.38	Binding ≤ 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)	2.83	7.92	-45.28	2	4	1	44	314.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.82	-8.25	1	4	0	40	313.397	6	↓ MOL2 SDF SMILES Flexibase

3996032

Analogs

2275

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And 19 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	14	0.48	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	503	0.38	Binding ≤ 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)	2.83	7.87	-46.18	2	4	1	44	314.405	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.83	6.8	-8.72	1	4	0	40	313.397	6	↓ MOL2 SDF SMILES Flexibase

598412

Analogs

3785745
3919236

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Vendors

Tractus
- TRA0021955

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	36	0.52	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	65	0.50	Binding ≤ 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)	4.24	1.33	-42.74	1	3	1	30	386.253	3	↓ MOL2 SDF SMILES Flexibase

3872904

Analogs

1565

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Popular Name: traline traline

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Vendors

Element Store BB
- b2star-96850-13-4

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.61	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.57	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	4.61	9.88	-46.38	2	1	1	17	293.217	2	↓ MOL2 SDF SMILES Flexibase

3872906

Analogs

1565

Draw Identity 99% 90% 80% 70%

Popular Name: traline traline

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	22	0.56	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	27	0.56	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	5	0.61	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.61	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.57	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.40	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)	4.61	9.73	-45.73	2	1	1	17	293.217	2	↓ MOL2 SDF SMILES Flexibase

28016618

Analogs

31424758
33744856
2530687

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0022700

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.60	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.60	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 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)	3.99	7.35	-50.67	2	3	1	43	372.226	3	↓ MOL2 SDF SMILES Flexibase

33744856

Analogs

2530687
28016618

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0022700

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.60	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.60	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.66	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 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)	3.99	7.48	-38.65	2	3	1	43	372.226	3	↓ MOL2 SDF SMILES Flexibase

1530611

Analogs

20245

Draw Identity 99% 90% 80% 70%

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Vendors

And 45 More

Activity (Go SEA)

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	350	0.45	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	160	0.48	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT4R-1-E	Serotonin 4 (5-HT4) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT5B-1-E	Serotonin 5b (5-HT5b) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA2A-3-E	Alpha-2a Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADA2C-3-E	Alpha-2c Adrenergic Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADCY1-1-E	Brain Adenylate Cyclase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
ADCY2-2-E	Adenylate Cyclase Type II (cluster #2 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
ADCY8-1-E	Adenylate Cyclase Type VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	350	0.45	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
ADRB3-1-E	Beta-3 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.61	Binding ≤ 10μM
HRH1-2-E	Histamine H1 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	5820	0.37	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.57	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	580	0.44	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.39	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	182	0.47	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2400	0.39	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.38	Functional ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	70	0.50	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	7800	0.36	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3000	0.39	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	6532	0.36	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1585	0.41	Functional ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	6100	0.37	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	70	0.50	Functional ≤ 10μM
Z50597-12-O	Rattus Norvegicus (cluster #12 Of 12), Other	Other	80	0.50	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)	3.92	10.5	-39.26	2	2	1	20	267.396	4	↓ MOL2 SDF SMILES Flexibase

13613346

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: CCR3 Antagonist CCR3 Antagonist

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Vendors

FineTech
- FT-0603938

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1415	0.24	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1000	0.25	Binding ≤ 10μM
CCR1-1-E	C-C Chemokine Receptor Type 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CCR2-1-E	C-C Chemokine Receptor Type 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9	0.33	Binding ≤ 10μM
CCR5-1-E	C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.25	Binding ≤ 10μM
CXCR1-1-E	Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
CXCR2-1-E	Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	611	0.26	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	611	0.26	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	718	0.25	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	2350	0.23	Binding ≤ 10μM
CCR3-1-E	C-C Chemokine Receptor Type 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	10	0.33	Functional ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	240	0.27	ADME/T ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	321	0.27	Binding ≤ 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)	5.40	14.84	-55.42	3	6	1	76	487.665	7	↓ MOL2 SDF SMILES Flexibase

4423541

Analogs

13475011
39941213
39941215
39941216

Draw Identity 99% 90% 80% 70%

Popular Name: LS-192370 LS-192370

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	88	0.55	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	85	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	315	0.51	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	8490	0.39	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	8490	0.39	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	75	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)	3.45	2.79	-47.09	1	3	1	30	268.764	3	↓ MOL2 SDF SMILES Flexibase

13475011

Analogs

39941213
39941215
39941216
4423541

Draw Identity 99% 90% 80% 70%

Popular Name: LS-192371 LS-192371

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	88	0.55	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	90	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	85	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	248	0.51	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	8490	0.39	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	8490	0.39	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	75	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)	3.45	9.23	-37.13	1	3	1	31	268.764	3	↓ MOL2 SDF SMILES Flexibase

2530685

Analogs

28019359

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0018828

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.59	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.57	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	36	0.55	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	69	0.53	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	92	0.52	Binding ≤ 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)	3.07	6.33	-52.46	2	3	1	43	264.32	3	↓ MOL2 SDF SMILES Flexibase

28019359

Analogs

2530685
5997306

Draw Identity 99% 90% 80% 70%

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Vendors

Tractus
- TRA0018828

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.59	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	19	0.57	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	34	0.55	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	36	0.55	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	69	0.53	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	92	0.52	Binding ≤ 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)	3.07	6.47	-39.73	2	3	1	43	264.32	3	↓ MOL2 SDF SMILES Flexibase

3785745

Analogs

3919236
598412

Draw Identity 99% 90% 80% 70%

Popular Name: io- io-

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.60	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1	0.63	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 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)	4.24	1.7	-32.32	1	3	1	30	386.253	3	↓ MOL2 SDF SMILES Flexibase

12957760

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	325	0.48	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	61	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	532	0.46	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 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)	3.52	9.02	-33.75	3	2	1	30	273.425	4	↓ MOL2 SDF SMILES Flexibase

22463226

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Irindalone Irindalone

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Vendors

Tetrahedron Building Blocks
- TS69545

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	520	0.29	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	520	0.29	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.40	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	520	0.29	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	44	0.34	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.33	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	400	0.30	Binding ≤ 10μM
DRD2-2-E	Dopamine D2 Receptor (cluster #2 Of 24), Eukaryotic	Eukaryotes	930	0.28	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	26	0.35	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	670	0.29	Binding ≤ 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)	2.82	9.37	-49.46	2	5	1	40	409.529	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.82	7.12	-13.87	1	5	0	39	408.521	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.82	9.45	-51.35	2	5	1	40	409.529	5	↓ MOL2 SDF SMILES Flexibase

5698964

Analogs

5719742
13136778

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.42	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1220	0.39	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	520	0.42	Binding ≤ 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)	4.47	11.23	-44.01	1	2	1	22	300.809	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.47	8.54	-6.91	0	2	0	20	299.801	3	↓ MOL2 SDF SMILES Flexibase

5525686

Analogs

5698949

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	69	0.46	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	610	0.40	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	540	0.40	Binding ≤ 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)	5.10	2.13	-46.94	1	2	1	21	335.254	3	↓ MOL2 SDF SMILES Flexibase

19796033

Analogs

549

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Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.65	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.58	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	874	0.47	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.63	Functional ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.63	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.50	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	830	0.47	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	830	0.47	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	79	0.55	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2512	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	80	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)	2.55	5.67	-3.91	2	2	0	29	238.334	1	↓ MOL2 SDF SMILES Flexibase

19796035

Analogs

549

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Vendors

And 21 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.65	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	32	0.58	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	874	0.47	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	48	0.57	Functional ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.63	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	410	0.50	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	830	0.47	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	79	0.55	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2512	0.44	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	80	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)	2.55	5.67	-3.9	2	2	0	29	238.334	1	↓ MOL2 SDF SMILES Flexibase

52525322

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

KeyOrganics
- 6N-731
Mcule Make-on-demand
- MCULE-4981697731

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	31	0.53	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.47	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	230	0.46	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	641	0.43	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

22920326

Analogs

45650983
45650984

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Vendors

Active BioPharma
- 916
American Custom Chemicals Corp.
- API0009158
- CHM0162901
- CHM0145732
Labotest
- LT00112414

And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2842	0.32	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2842	0.32	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2842	0.32	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	2160	0.33	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	98	0.41	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	825	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	690	0.36	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	386	0.37	Binding ≤ 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)	4.14	9.85	-38.47	2	3	1	25	322.476	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.14	12.13	-120.85	3	3	2	26	323.484	4	↓ MOL2 SDF SMILES Flexibase

5525683

Analogs

13142494

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.48	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	1410	0.41	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	750	0.43	Binding ≤ 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)	3.79	10.71	-41.8	1	2	1	22	266.364	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.79	8.02	-7.98	0	2	0	20	265.356	3	↓ MOL2 SDF SMILES Flexibase

13806630

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	34	0.50	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	947	0.40	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	8	0.54	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	8	0.54	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)	3.96	10.97	-36.8	1	3	1	31	284.379	3	↓ MOL2 SDF SMILES Flexibase

13806636

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Anward
- ANW-67829
Tractus
- TRA0046307

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	38	0.49	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	87	0.47	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	192	0.45	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	94	0.47	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)	3.96	10.82	-47.36	1	3	1	31	284.379	3	↓ MOL2 SDF SMILES Flexibase

22034135

Analogs

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA3R-3-E	Adenosine Receptor A3 (cluster #3 Of 6), Eukaryotic	Eukaryotes	5	0.35	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2140	0.24	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3530	0.23	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	116	0.29	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	114	0.29	Functional ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	79	0.30	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	4	0.36	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	91	0.30	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	73	0.30	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	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)	6.04	15.23	-41.8	1	3	1	17	451.581	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.04	12.99	-7.17	0	3	0	16	450.573	10	↓ MOL2 SDF SMILES Flexibase

29230271

Analogs

213

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	15	0.52	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	18	0.52	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	4	0.56	Binding ≤ 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)	4.44	8.04	-4.2	0	2	0	12	322.235	2	↓ MOL2 SDF SMILES Flexibase

29230278

Analogs

213

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And 10 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	37	0.50	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.54	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	15	0.52	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	18	0.52	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 5), Other	Other	4	0.56	Binding ≤ 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)	4.44	8.04	-5.16	0	2	0	12	322.235	2	↓ MOL2 SDF SMILES Flexibase

1849595

Analogs

33895030
33895031

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	30	0.53	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	277	0.46	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	794	0.43	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2000	0.40	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)	3.25	8.02	-42.17	2	3	1	35	272.368	7	↓ MOL2 SDF SMILES Flexibase

1849597

Analogs

33895030
33895031

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And 4 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.58	Binding ≤ 10μM
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.56	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.58	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	8	0.57	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	30	0.53	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	277	0.46	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	794	0.43	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2000	0.40	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)	3.25	8.02	-42.66	2	3	1	35	272.368	7	↓ MOL2 SDF SMILES Flexibase

1565

Analogs

3872904
3872906
3872907

Draw Identity 99% 90% 80% 70%

Popular Name: traline traline

Find On: PubMed — Wikipedia — Google

Vendors

Element Store BB
- b2star-96850-13-4

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.61	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.57	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	4.61	0.1	-45.98	2	1	1	16	293.217	2	↓ MOL2 SDF SMILES Flexibase

3872907

Analogs

1565

Draw Identity 99% 90% 80% 70%

Popular Name: traline traline

Find On: PubMed — Wikipedia — Google

Vendors

American Custom Chemicals Corp.
- API0009127
Element Store BB
- b2star-96850-13-4

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	6	0.61	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.46	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.64	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.46	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3	0.63	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.62	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.61	Functional ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	20	0.57	Functional ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	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)	4.61	0.09	-46.55	2	1	1	16	293.217	2	↓ MOL2 SDF SMILES Flexibase

35587165

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	26	0.46	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	86	0.43	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	398	0.39	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	101	0.43	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)	1.97	10.36	-30.76	2	2	1	30	355.792	3	↓ MOL2 SDF SMILES Flexibase

35587228

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.42	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	67	0.44	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	120	0.42	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)	2.10	10.48	-30.94	2	2	1	30	400.243	3	↓ MOL2 SDF SMILES Flexibase

6523804

Analogs

17003605
5857117
4805032

Draw Identity 99% 90% 80% 70%

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Vendors

American Custom Chemicals Corp.
- API0000723
Toronto Research Chemicals
- N661500

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	139	0.46	Binding ≤ 10μM
SC6A3-2-E	Dopamine Transporter (cluster #2 Of 3), Eukaryotic	Eukaryotes	540	0.42	Binding ≤ 10μM
SC6A4-4-E	Serotonin Transporter (cluster #4 Of 4), Eukaryotic	Eukaryotes	127	0.46	Binding ≤ 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)	2.62	1.38	-35.87	2	5	1	69	290.339	5	↓ MOL2 SDF SMILES Flexibase

833

Analogs

1999403
11587411
11587412

Draw Identity 99% 90% 80% 70%

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	170	0.56	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	155	0.56	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	155	0.56	Binding ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	220	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)	1.25	4.44	-46.92	2	4	1	44	238.307	5	↓ MOL2 SDF SMILES Flexibase

1999403

Analogs

11587411
11587412
34669538
34669540
833

Draw Identity 99% 90% 80% 70%

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Vendors

And 9 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	170	0.56	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	155	0.56	Binding ≤ 10μM
SC6A3-3-E	Dopamine Transporter (cluster #3 Of 3), Eukaryotic	Eukaryotes	155	0.56	Binding ≤ 10μM
Z50590-1-O	Sus Scrofa (cluster #1 Of 1), Other	Other	220	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)	1.25	4.44	-46.9	2	4	1	44	238.307	5	↓ MOL2 SDF SMILES Flexibase

12356108

Analogs

6125

Draw Identity 99% 90% 80% 70%

Popular Name: MI) MI)

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Vendors

Tocris
- 2172

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	8	0.47	Binding ≤ 10μM
ACM2-1-E	Muscarinic Acetylcholine Receptor M2 (cluster #1 Of 6), Eukaryotic	Eukaryotes	87	0.41	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	5380	0.31	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	1000	0.35	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1470	0.34	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	30	0.44	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	5120	0.31	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	3519	0.32	Functional ≤ 10μM
DRD2-18-E	Dopamine D2 Receptor (cluster #18 Of 24), Eukaryotic	Eukaryotes	1740	0.34	Binding ≤ 10μM
Z50425-1-O	Plasmodium Falciparum (cluster #1 Of 22), Other	Other	794	0.36	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	115	0.40	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)	4.95	12.53	-34.33	1	2	1	14	342.89	4	↓ MOL2 SDF SMILES Flexibase

7360

Analogs

13776229

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005986 DNC005986

Find On: PubMed — Wikipedia — Google

Vendors

Tocris
- 2035

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-2-E	Muscarinic Acetylcholine Receptor M1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	12	0.44	Binding ≤ 10μM
ACM2-3-E	Muscarinic Acetylcholine Receptor M2 (cluster #3 Of 6), Eukaryotic	Eukaryotes	49	0.41	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	145	0.38	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	844	0.34	Binding ≤ 10μM
SC6A2-2-E	Norepinephrine Transporter (cluster #2 Of 2), Eukaryotic	Eukaryotes	844	0.34	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	45	0.41	Binding ≤ 10μM
SC6A4-3-E	Serotonin Transporter (cluster #3 Of 4), Eukaryotic	Eukaryotes	3260	0.31	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.40	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	71	0.40	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)	4.60	12.3	-38.72	1	2	1	14	344.425	4	↓ MOL2 SDF SMILES Flexibase

1491112

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Vendors

Toronto Research Chemicals
- R701252

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1710	0.29	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1710	0.29	Binding ≤ 10μM
SC6A2-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	1030	0.30	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.42	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	522	0.31	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	5740	0.26	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	5741	0.26	Binding ≤ 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)	6.04	12.92	-49.23	1	3	1	30	393.938	3	↓ MOL2 SDF SMILES Flexibase

1866635

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2420	0.28	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	4120	0.27	Binding ≤ 10μM
SC6A3-1-E	Dopamine Transporter (cluster #1 Of 3), Eukaryotic	Eukaryotes	4930	0.27	Binding ≤ 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)	5.42	-0.2	-47.11	1	3	1	12	370.52	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Q9WTR4_RAT
anotation.type = B10
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 'Q9WTR4\\_RAT' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=Q9WTR4_RAT&filter.purchasability=purchasable

Embed Link to Results

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
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    window.zinc.embed('zinc-link', {
        "annotation.name": "Q9WTR4_RAT"        

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