ZINC 12

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AKOS (make-on-demand)

  • AKOS001420860

• Ambinter

  • Amb260724

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	120	0.39	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1040	0.34	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1900	0.32	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	540	0.35	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	3	0.48	Binding ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	450	0.36	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	9.32	-8.83	0	4	0	24	336.414	4	↓ MOL2 SDF SMILES Flexibase

Analogs

13470054

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Vendors

• Specs Building Blocks

  • AJ-333/09217060

• Acorn PharmaTech

  • ACN-S002550

• AK Scientific

  • Z4075

• Alfa-Aesar

  • H59896
  • A14057

And 83 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.77	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	75	0.77	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	32	0.81	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	9	0.87	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	62	0.78	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	62	0.78	Binding ≤ 10μM
5HT3C-2-E	Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	62	0.78	Binding ≤ 10μM
5HT3D-2-E	Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	62	0.78	Binding ≤ 10μM
5HT3E-2-E	Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	62	0.78	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	8700	0.54	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.61	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	304	0.70	Binding ≤ 10μM
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2000	0.61	Binding ≤ 10μM
SGMR1-4-E	Sigma Opioid Receptor (cluster #4 Of 6), Eukaryotic	Eukaryotes	6150	0.56	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	75	0.77	Functional ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	287	0.70	Functional ≤ 10μM
5HT2C-2-E	5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic	Eukaryotes	26	0.82	Functional ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	236	0.71	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.99	4.99	-43.48	2	2	1	20	197.689	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.99	3.68	-3.14	1	2	0	15	196.681	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK086268

• eMolecules

  • 1933757
  • 535324

• Molport

  • MolPort-027-564-859
  • MolPort-002-163-732

And 42 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	9	0.40	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	17	0.39	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	95	0.35	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	95	0.35	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	178	0.34	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	1250	0.30	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	2270	0.28	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1320	0.29	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1320	0.29	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1320	0.29	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
ADA2B-2-E	Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.25	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	6100	0.26	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	660	0.31	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	120	0.35	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.35	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	3981	0.27	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	48	0.37	Binding ≤ 10μM
5HT1A-2-E	Serotonin 1a (5-HT1a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	10	0.40	Functional ≤ 10μM
DRD2-16-E	Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic	Eukaryotes	852	0.30	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	4160	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.75	12.45	-41.93	1	7	1	71	386.52	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.75	10.24	-12.76	0	7	0	70	385.512	6	↓ MOL2 SDF SMILES Flexibase

Analogs

32131087

32131089

3995781

4292831

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 36635336

• Molport

  • MolPort-001-728-041

• Active BioPharma

  • 32

• AK Scientific

  • H482

• Anward

  • ANW-42470

And 35 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	2000	0.35	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8700	0.31	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	28	0.46	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	53	0.44	Binding ≤ 10μM
5HT5A-1-E	Serotonin 5a (5-HT5a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	0.37	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	156	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ACM4-1-E	Muscarinic Acetylcholine Receptor M4 (cluster #1 Of 6), Eukaryotic	Eukaryotes	91	0.43	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	34	0.45	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	58	0.44	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	8000	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	960	0.37	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	9	0.49	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	890	0.37	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.53	Binding ≤ 10μM
HRH2-1-E	Histamine H2 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH3-1-E	Histamine H3 Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	18	0.47	Binding ≤ 10μM
HRH4-1-E	Histamine H4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	0.44	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6490	0.32	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	390	0.39	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	697	0.37	Binding ≤ 10μM
SC6A4-1-E	Serotonin Transporter (cluster #1 Of 4), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	8500	0.31	Binding ≤ 10μM
HRH3-2-E	Histamine H3 Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	631	0.38	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	191	0.41	Functional ≤ 10μM
DRD2-15-E	Dopamine D2 Receptor (cluster #15 Of 24), Eukaryotic	Eukaryotes	290	0.40	Binding ≤ 10μM
Z104303-1-O	Muscarinic Acetylcholine Receptor (cluster #1 Of 7), Other	Other	51	0.44	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	9	0.49	Binding ≤ 10μM
Z102275-1-O	Hypothalamus (cluster #1 Of 1), Other	Other	10	0.49	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	7943	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.14	7.55	-7.08	1	4	0	35	326.831	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.14	8.88	-23.43	2	4	1	36	327.839	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.14	11.23	-89.99	3	4	2	38	328.847	1	↓ MOL2 SDF SMILES Flexibase

Analogs

4287704

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Vendors

• eMolecules

  • 724546

• Acros Organics

  • MO07255

• AK Scientific

  • W8569

• Aldrich CPR

  • CDS015471|ALDRICH

• Angene Building Blocks

  • AGN-PC-0KL74L

And 20 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	150	0.64	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.64	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.64	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	150	0.64	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	377	0.60	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	377	0.60	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	377	0.60	Binding ≤ 10μM
ADA2A-4-E	Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	144	0.64	Binding ≤ 10μM
ADA2B-2-E	Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	144	0.64	Binding ≤ 10μM
ADA2C-4-E	Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	144	0.64	Binding ≤ 10μM
5HT2C-2-E	5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic	Eukaryotes	22	0.71	Functional ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	426	0.59	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.69	3.01	-47.01	2	4	1	46	204.253	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.69	1.59	-7.83	1	4	0	41	203.245	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 48776586

• Molport

  • MolPort-028-759-860

• Enamine

  • Z749259376

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	1	0.47	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	73	0.37	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	73	0.37	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	73	0.37	Binding ≤ 10μM
DRD2-16-E	Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic	Eukaryotes	166	0.35	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.02	8.8	-11.84	1	6	0	61	369.513	5	↓ MOL2 SDF SMILES Flexibase

Analogs

36746401

36779787

36781897

37674098

41675642

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-002-500-678

• Bosche Scientific

  • P15017

• Chembo Pharma

  • KB-193826

• Fluorochem

  • 033973

• KeyOrganics

  • FS-2104

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	71	0.67	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.67	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.67	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.67	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	141	0.64	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	141	0.64	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	141	0.64	Binding ≤ 10μM
ADA2A-4-E	Alpha-2a Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	113	0.65	Binding ≤ 10μM
ADA2B-2-E	Alpha-2b Adrenergic Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	113	0.65	Binding ≤ 10μM
ADA2C-4-E	Alpha-2c Adrenergic Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	113	0.65	Binding ≤ 10μM
5HT2C-2-E	5-hydroxytryptamine Receptor 2C (cluster #2 Of 2), Eukaryotic	Eukaryotes	187	0.63	Functional ≤ 10μM
Z104304-3-O	Adrenergic Receptor Alpha-1 (cluster #3 Of 3), Other	Other	139	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.33	4.34	-95.6	3	3	2	34	221.329	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK624553

• eMolecules

  • 16868047

• Molport

  • MolPort-003-615-076

• Enamine

  • Z906123392

• IBScreen

  • STOCK6S-50667

And 8 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	17	0.33	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	403	0.27	Binding ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	767	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.19	-0.1	-63.34	1	9	1	73	470.985	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.19	0.17	-116.47	2	9	2	75	471.993	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL011088

• eMolecules

  • 12050574

• Molport

  • MolPort-003-615-073

• IBScreen

  • STOCK6S-32629

• Innovapharm

  • STT-00376607

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	76	0.31	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.54	0.04	-60.69	1	9	1	73	436.54	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-022-448-798

• Chembo Pharma

  • KB-293935

• Enamine Building Blocks

  • EN300-173618

• Molport BB

  • MolPort-022-448-798

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	200	0.63	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.51	3.53	-45.36	3	3	1	36	202.281	1	↓ MOL2 SDF SMILES Flexibase

Analogs

34597581

Draw Identity 99% 90% 80% 70%

Vendors

• Enamine BB Make on Demand

  • BBV-43863973

• UORSY BB Make-on-demand

  • BBV-43863973

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	10	0.75	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.26	4.33	-43.16	2	2	1	20	219.333	1	↓ MOL2 SDF SMILES Flexibase

Analogs

3995923

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1996

• ChemMol

  • 97900951

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	320	0.36	Binding ≤ 10μM
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	340	0.36	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	60	0.40	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	490	0.35	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	112	0.39	Functional ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	3346	0.31	Binding ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	8400	0.28	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	96	0.39	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	230	0.37	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	520	0.35	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	570	0.35	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	-1.92	-45.78	2	5	1	53	349.405	6	↓ MOL2 SDF SMILES Flexibase

Analogs

13635

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1996

• ChemMol

  • 97900951

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	210	0.37	Binding ≤ 10μM
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	320	0.36	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	410	0.36	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	60	0.40	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	64	0.40	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	112	0.39	Functional ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	230	0.37	Binding ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	1235	0.33	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	520	0.35	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	610	0.35	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	0	0.00	Functional ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	8400	0.28	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	9.96	-46.56	2	5	1	54	349.405	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.69	7.76	-7.98	1	5	0	52	348.397	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STL388024

• Molport

  • MolPort-002-885-845

• Active BioPharma

  • 84

• AK Scientific

  • I960

• Alinda Building Blocks

  • ALBB-027265

And 37 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	610	0.40	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10	0.51	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	6	0.52	Binding ≤ 10μM
5HT7R-2-E	Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	365	0.41	Binding ≤ 10μM
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM2-4-E	Muscarinic Acetylcholine Receptor M2 (cluster #4 Of 6), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM4-3-E	Muscarinic Acetylcholine Receptor M4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ACM5-2-E	Muscarinic Acetylcholine Receptor M5 (cluster #2 Of 4), Eukaryotic	Eukaryotes	68	0.46	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2870	0.35	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	52	0.46	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	54	0.46	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	50	0.46	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	6740	0.33	Binding ≤ 10μM
Q63380-1-E	Transporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	2000	0.36	Binding ≤ 10μM
Q9WTR4-1-E	Norepinephrine Transporter (cluster #1 Of 2), Eukaryotic	Eukaryotes	958	0.38	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4	0.53	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 24), Eukaryotic	Eukaryotes	69	0.46	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	88	0.45	Binding ≤ 10μM
Z50594-1-O	Mus Musculus (cluster #1 Of 9), Other	Other	10	0.51	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	6.89	-8.12	1	4	0	35	312.442	1	↓ MOL2 SDF SMILES Flexibase

Analogs

4967253

34432059

34581135

34627778

41677443

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK088200

• Vitas-M BB

  • BBL004901

• eMolecules

  • 1972442
  • 493845
  • 506738

And 101 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	1410	0.68	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.05	4.73	-42.43	2	4	1	46	165.22	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.05	3.44	-6.37	1	4	0	41	164.212	1	↓ MOL2 SDF SMILES Flexibase

Analogs

33886354

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-261415

• Sphinx Make-on-demand

  • BIM-4-1103

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	5	0.73	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.38	5.45	-40.37	2	4	1	36	217.296	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1464

• AK Scientific

  • Z6181

• Molport BB

  • MolPort-003-983-477

• Prestwick Chemical

  • Prestw-1292

• Tetrahedron Building Blocks

  • TS81129

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	12	0.40	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3000	0.28	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7500	0.26	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	7500	0.26	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	7500	0.26	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	87	0.35	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	0.32	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	500	0.32	Binding ≤ 10μM
ADA2A-1-E	Alpha-2a Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2800	0.28	Binding ≤ 10μM
ADA2B-1-E	Alpha-2b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
ADA2C-1-E	Alpha-2c Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.30	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1200	0.30	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	1800	0.29	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.38	Binding ≤ 10μM
DRD2-8-E	Dopamine D2 Receptor (cluster #8 Of 24), Eukaryotic	Eukaryotes	2900	0.28	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	229	0.33	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.35	8.86	-48.41	1	8	1	88	402.5	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.35	6.65	-16.85	0	8	0	87	401.492	6	↓ MOL2 SDF SMILES Flexibase

Analogs

31945367

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK397246

• Vitas-M BB

  • BBL019233

• Acorn PharmaTech

  • ACN-S002552
  • ACN-S003723

• Acros Organics

  • 26869

And 54 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	58	0.78	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.78	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	58	0.78	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	58	0.78	Binding ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	373	0.69	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	3.34	-39.29	2	2	1	20	181.234	1	↓ MOL2 SDF SMILES Flexibase

Analogs

1556646

8462937

34320168

39280325

Draw Identity 99% 90% 80% 70%

Vendors

• Specs Building Blocks

  • AE-641/30105013

• Vitas-M

  • STL282711

• Vitas-M BB

  • BBL027548

• eMolecules

  • 530212

• Molport

  • MolPort-002-860-388

And 81 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	500	0.74	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	63	0.84	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	149	0.80	Binding ≤ 10μM
5HT1E-2-E	Serotonin 1e (5-HT1e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	135	0.80	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	149	0.80	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	668	0.72	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	668	0.72	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	668	0.72	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
5HT3C-2-E	Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
5HT3D-2-E	Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
5HT3E-2-E	Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	3000	0.64	Binding ≤ 10μM
DRD2-11-E	Dopamine D2 Receptor (cluster #11 Of 24), Eukaryotic	Eukaryotes	6800	0.60	Binding ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	794	0.71	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.34	3.36	-41.04	2	2	1	20	163.244	1	↓ MOL2 SDF SMILES Flexibase

Analogs

32819332

34618506

34940052

34940075

36720359

Draw Identity 99% 90% 80% 70%

Vendors

• Specs Building Blocks

  • AQ-360/41428845

• Vitas-M

  • STL169114

• Molport

  • MolPort-003-347-054

• Acorn PharmaTech

  • ACN-S002548

• AK Scientific

  • W5982

And 68 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	24	0.82	Binding ≤ 10μM
5HT1B-2-E	Serotonin 1b (5-HT1b) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	24	0.82	Binding ≤ 10μM
5HT1D-2-E	Serotonin 1d (5-HT1d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	24	0.82	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	24	0.82	Binding ≤ 10μM
ADA1A-2-E	Alpha-1a Adrenergic Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	710	0.66	Binding ≤ 10μM
ADA2A-2-E	Alpha-2a Adrenergic Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	25	0.82	Binding ≤ 10μM
Z104304-2-O	Adrenergic Receptor Alpha-1 (cluster #2 Of 3), Other	Other	261	0.71	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.97	3.97	-41.09	2	2	1	20	197.689	1	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • CHM0152855

• Chembo Pharma

  • KB-227055

• Tractus

  • TRA0034118

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	181	0.39	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.49	Binding ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	2250	0.33	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.39	9.01	-11.25	1	6	0	61	320.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	6.8	-12.97	1	6	0	61	320.4	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.39	9.53	-110.06	3	6	2	63	322.416	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-81483

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	573	0.31	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	236	0.33	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1	0.45	Binding ≤ 10μM
5HT7R-2-E	Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1563	0.29	Binding ≤ 10μM
5HT6R-1-E	5-hydroxytryptamine Receptor 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	13	0.39	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.29	-8.69	-56.49	3	6	1	82	393.492	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Chembo Pharma

  • KB-81375

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	22	0.34	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	100	0.31	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	9	0.35	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM
HRH1-1-E	Histamine H1 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.10	13.09	-55.66	3	7	1	81	433.58	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.10	10.86	-15.51	2	7	0	80	432.572	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.10	13.4	-108.42	4	7	2	83	434.588	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Sigma Aldrich (Building Blocks)

  • SML0018|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	85	0.30	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	62	0.31	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	47	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	2	0.37	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	375	0.27	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	81	0.30	Functional ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.36	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	93	0.30	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.18	11.54	-11.48	1	5	0	48	481.427	7	↓ MOL2 SDF SMILES Flexibase

Analogs

23382757

37037830

37039478

41677432

41677434

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 33564528

• Molport

  • MolPort-000-006-267

• A&J Pharmtech

  • AJ-02467

• Active BioPharma

  • 874

• AK Scientific

  • Y5975

And 61 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	3600	0.48	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	7079	0.45	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3715	0.48	Binding ≤ 10μM
5HT1E-1-E	Serotonin 1e (5-HT1e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.58	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	230	0.58	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3467	0.48	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	645	0.54	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	62	0.63	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	4	0.73	Binding ≤ 10μM
5HT3B-2-E	Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	6	0.72	Binding ≤ 10μM
5HT3C-2-E	Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.76	Binding ≤ 10μM
5HT3D-2-E	Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.76	Binding ≤ 10μM
5HT3E-2-E	Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.76	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.48	Binding ≤ 10μM
5HT7R-2-E	Serotonin 7 (5-HT7) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3033	0.48	Binding ≤ 10μM
SC6A4-2-E	Serotonin Transporter (cluster #2 Of 4), Eukaryotic	Eukaryotes	63	0.63	Binding ≤ 10μM
5HT3A-1-E	Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	Functional ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.79	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	0.45	Functional ≤ 10μM
Z50597-10-O	Rattus Norvegicus (cluster #10 Of 12), Other	Other	204	0.59	Functional ≤ 10μM
Z80334-1-O	NG108-15 (Neuroblastoma-glioma Hybrid Cells) (cluster #1 Of 1), Other	Other	25	0.67	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.68	6.11	-45.53	2	3	1	33	214.292	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	4.81	-7.58	1	3	0	28	213.284	1	↓ MOL2 SDF SMILES Flexibase

Analogs

21835585

21403

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK482278

• eMolecules

  • 2548585

• Molport

  • MolPort-002-310-587

• Alinda

  • IVK/0021903

• Chembo Pharma

  • KB-272910

And 9 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	1700	0.35	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	60	0.44	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	6700	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	8800	0.31	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.50	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.35	-30.47	1	4	1	25	327.839	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.61	7.94	-9.99	0	4	0	24	326.831	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Toronto Research Chemicals

  • B383200

• Tractus

  • TRA0054169

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	9	0.39	Binding ≤ 10μM
5HT1A-1-E	Serotonin 1a (5-HT1a) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.39	Functional ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.42	Functional ≤ 10μM
DRD2-9-E	Dopamine D2 Receptor (cluster #9 Of 24), Eukaryotic	Eukaryotes	2	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	9.35	-11.95	1	5	0	52	385.467	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.75	6.72	-53.03	0	5	-1	56	384.459	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1688

• Sigma Aldrich (Building Blocks)

  • L131|SIGMA

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	6621	0.32	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	453	0.39	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	200	0.41	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	200	0.41	Binding ≤ 10μM
5HT6R-2-E	Serotonin 6 (5-HT6) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	1656	0.35	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	226	0.40	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	9000	0.31	Binding ≤ 10μM
CAC1F-1-E	Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	9000	0.31	Binding ≤ 10μM
DRD1-2-E	Dopamine D1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	9900	0.30	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.43	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	4	0.51	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	130	0.42	Binding ≤ 10μM
DRD4-1-E	Dopamine D4 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	27	0.46	Functional ≤ 10μM
DRD2-6-E	Dopamine D2 Receptor (cluster #6 Of 24), Eukaryotic	Eukaryotes	6100	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	9.91	-48.71	2	4	1	36	327.839	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	7.72	-8.16	1	4	0	35	326.831	3	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Molport BB

  • MolPort-003-983-724

• Ryan Scientific

  • 048-04399

• Ryan Scientific BB

  • 093-61696

• Sigma Aldrich (Building Blocks)

  • C106|SIGMA

• Tocris

  • 2145

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	19	0.45	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	339	0.38	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	123	0.40	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6800	0.30	Binding ≤ 10μM
5HT2B-1-E	Serotonin 2b (5-HT2b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	6800	0.30	Binding ≤ 10μM
5HT2C-1-E	Serotonin 2c (5-HT2c) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	6800	0.30	Binding ≤ 10μM
5HT3A-2-E	Serotonin 3a (5-HT3a) Receptor (cluster #2 Of 5), Eukaryotic	Eukaryotes	1318	0.34	Binding ≤ 10μM
5HT3B-1-E	Serotonin 3b (5-HT3b) Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1318	0.34	Binding ≤ 10μM
5HT3C-1-E	Serotonin 3c (5-HT3c) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1318	0.34	Binding ≤ 10μM
5HT3D-1-E	Serotonin 3d (5-HT3d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1318	0.34	Binding ≤ 10μM
5HT3E-1-E	Serotonin 3e (5-HT3e) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1318	0.34	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	6310	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.62	10.6	-44.27	1	4	1	25	335.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.62	8.17	-8.23	0	4	0	24	334.345	2	↓ MOL2 SDF SMILES Flexibase

Analogs

1851395

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • V1741

• American Custom Chemicals Corp.

  • API0005089

• APIChem

  • AC-754

• Chembo Pharma

  • KB-80807

• Sigma Aldrich (Building Blocks)

  • T6704|SIGMA

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	25	0.38	Binding ≤ 10μM
DRD4-4-E	Dopamine D4 Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	7	0.41	Binding ≤ 10μM
Z104304-1-O	Adrenergic Receptor Alpha-1 (cluster #1 Of 3), Other	Other	1260	0.29	Binding ≤ 10μM
DRD2-16-E	Dopamine D2 Receptor (cluster #16 Of 24), Eukaryotic	Eukaryotes	460	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	12.37	-42.59	1	7	1	71	384.504	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.74	10.15	-11.84	0	7	0	70	383.496	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Princeton BioMolecular Research

  • OSSK_841698

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT1A-4-E	Serotonin 1a (5-HT1a) Receptor (cluster #4 Of 4), Eukaryotic	Eukaryotes	36	0.39	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	10.03	-44.91	1	7	1	73	366.445	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.40	7.66	-13.85	0	7	0	71	365.437	6	↓ MOL2 SDF SMILES Flexibase