ZINC 12

Analogs

34826692

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Vendors

• AK Scientific

  • X3585

• American Custom Chemicals Corp.

  • API0009162
  • API0002199

• BOC Sciences BB

  • 125-69-9
  • 18609-21-7

And 20 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NMD3A-3-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMD3A-3-E	Glutamate [NMDA] Receptor Subunit 3A (cluster #3 Of 6), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMD3B-3-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMD3B-3-E	Glutamate [NMDA] Receptor Subunit 3B (cluster #3 Of 6), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMDE1-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMDE1-2-E	Glutamate [NMDA] Receptor Subunit Epsilon 1 (cluster #2 Of 5), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMDE2-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 2 (cluster #1 Of 5), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMDE3-1-E	Glutamate [NMDA] Receptor Subunit Epsilon 3 (cluster #1 Of 4), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMDE4-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMDE4-3-E	Glutamate [NMDA] Receptor Subunit Epsilon 4 (cluster #3 Of 6), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	490	0.44	Binding ≤ 10μM
NMDZ1-2-E	Glutamate (NMDA) Receptor Subunit Zeta 1 (cluster #2 Of 6), Eukaryotic	Eukaryotes	1680	0.40	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2000	0.40	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2000	0.40	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.40	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1300	0.41	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	2000	0.40	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	5070	0.37	Binding ≤ 10μM
CP2D6-1-E	Cytochrome P450 2D6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3400	0.38	ADME/T ≤ 10μM
CP2DQ-1-E	Cytochrome P450 2D2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5600	0.37	ADME/T ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 7), Other	Other	590	0.44	Binding ≤ 10μM
Z104302-1-O	Glutamate NMDA Receptor (cluster #1 Of 7), Other	Other	2246	0.40	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	794	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.94	8.86	-39.89	1	2	1	14	272.412	1	↓ MOL2 SDF SMILES Flexibase

Analogs

13733890

13733893

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Vendors

• Tractus

  • TRA0026793

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.29	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	5000	0.27	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)	4.48	12.23	-38.7	2	3	1	34	365.541	7	↓ MOL2 SDF SMILES Flexibase

Analogs

13733893

13733884

Draw Identity 99% 90% 80% 70%

Vendors

• Tractus

  • TRA0026793

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.29	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	5000	0.27	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)	4.48	12.18	-38.1	2	3	1	34	365.541	7	↓ MOL2 SDF SMILES Flexibase

Analogs

13733884

13733890

Draw Identity 99% 90% 80% 70%

Vendors

• Tractus

  • TRA0026793

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.29	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.38	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	260	0.34	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2700	0.29	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.27	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	5000	0.27	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)	4.48	12.25	-38.81	2	3	1	34	365.541	7	↓ MOL2 SDF SMILES Flexibase

Analogs

2753444

2951048

19791448

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Vendors

• Vitas-M

  • STK100271

• eMolecules

  • 1316683

• Alinda

  • IVK/9067131

• Asinex

  • BAS01178499

• Enamine

  • Z30231900

And 12 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	6500	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	6.81	-9.73	1	4	0	42	338.451	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 13244295

• Enamine

  • Z95864913

• Mcule

  • MCULE-6994797509

• ZereneX

  • ZX-AV-EM008271

• Ambinter

  • Amb8269175

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5300	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)	3.82	0.01	-41.46	2	3	1	33	337.487	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 634

• AK Scientific

  • H154

• American Custom Chemicals Corp.

  • API0002726

• APIChem

  • AC-2152
  • AC-1283

And 39 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CA2D1-1-E	Voltage-gated Calcium Channel Alpha2/delta Subunit 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
CAC1B-1-E	Voltage-gated N-type Calcium Channel Alpha-1B Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	530	0.29	Binding ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.25	Binding ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	840	0.28	Binding ≤ 10μM
CACB1-1-E	Voltage-dependent L-type Calcium Channel Subunit Beta-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	80	0.33	Binding ≤ 10μM
OPRD-1-E	Delta Opioid Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3630	0.25	Binding ≤ 10μM
OPRK-1-E	Kappa Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	9480	0.23	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	2410	0.26	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.30	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	350	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.29	Binding ≤ 10μM
CAC1G-1-E	Voltage-gated T-type Calcium Channel Alpha-1G Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
CAC1H-1-E	Voltage-gated T-type Calcium Channel Alpha-1H Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
CAC1I-1-E	Voltage-gated T-type Calcium Channel Alpha-1I Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2200	0.26	Functional ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.32	Functional ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	420	0.30	Functional ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	120	0.32	Functional ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	290	0.31	Functional ≤ 10μM
DRD2-17-E	Dopamine D2 Receptor (cluster #17 Of 24), Eukaryotic	Eukaryotes	228	0.31	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3981	0.25	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	7300	0.24	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)	6.09	14.99	-46.52	1	2	1	8	405.512	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	14.54	-45.46	1	2	1	8	405.512	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.09	12.7	-5.38	0	2	0	6	404.504	6	↓ MOL2 SDF SMILES Flexibase

Analogs

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Vendors

• APIChem

  • AC-11674

• BioSynth

  • W-105476

• Bosche Scientific

  • P1259

• Sigma Aldrich (Building Blocks)

  • P1636|SIGMA
  • P3643|SIGMA

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.46	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.46	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	0.46	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2500	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.98	-1.04	-40.25	1	5	-1	82	231.231	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.80	1.52	-7.19	2	5	0	75	232.239	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.42	-0.99	-40.34	1	5	-1	82	231.231	2	↓ MOL2 SDF SMILES Flexibase

Analogs

38572916

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Vendors

• Otava (Virtual)

  • 1760864

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	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)	4.09	12.34	-40.9	2	3	1	34	351.514	8	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

• Vitas-M

  • STK493489

• eMolecules

  • 13244317

• Molport

  • MolPort-008-307-440

• Alinda

  • IVK/0042311

• ChemBridge

  • 9097832

And 6 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	7200	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)	3.55	10.77	-40.48	2	3	1	34	323.46	6	↓ MOL2 SDF SMILES Flexibase

Analogs

36731064

1726491

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Vendors

• NCI Plated 2007

  • 23015

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4400	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)	3.66	0.83	-40.82	2	3	1	33	325.476	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 1689

• Chembo Pharma

  • KB-195889

• Tocris

  • 2266

• ChemMol

  • 97900821

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM
CAC1F-1-E	Voltage-gated L-type Calcium Channel Alpha-1F Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	820	0.32	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	770	0.32	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	4	0.44	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.30	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.30	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	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)	5.84	14.42	-46.03	1	3	1	30	381.927	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 594825

• Molport

  • MolPort-003-666-289
  • MolPort-001-783-476

• ACT Chemical BB

  • ACT04762

• AK Scientific

  • H770

And 42 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CNGA1-1-E	CGMP-gated Cation Channel Alpha 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.38	Binding ≤ 10μM
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.40	Binding ≤ 10μM
SCN9A-1-E	Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7510	0.38	Binding ≤ 10μM
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.47	Functional ≤ 10μM
SCN2A-3-E	Sodium Channel Protein Type II Alpha Subunit (cluster #3 Of 3), Eukaryotic	Eukaryotes	400	0.47	Functional ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.43	8.62	-37.54	2	4	1	43	265.377	9	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • X3337

• Prestwick Chemical

  • Prestw-381

• Sigma Aldrich (Building Blocks)

  • L9668|SIGMA

• Tetrahedron Building Blocks

  • TS83121

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	16	0.30	Binding ≤ 10μM
S29A1-1-E	Equilibrative Nucleoside Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4954	0.21	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	77	0.28	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 3), Eukaryotic	Eukaryotes	2400	0.22	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)	5.33	15.19	-49.33	2	4	1	37	492.634	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.33	12.89	-12.84	1	4	0	36	491.626	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.03	-14.25	1	4	0	45	231.299	2	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • K042

• APIChem

  • AC-16059

• Ark Pharm Building Blocks

  • AK129727

• Bosche Scientific

  • B3630

• MicroSource Pharmakon

  • 01503106

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6260	0.27	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	550	0.32	Functional ≤ 10μM
LEF-1-B	Anthrax Lethal Factor (cluster #1 Of 2), Bacterial	Bacteria	4800	0.28	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2500	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.97	14.18	-37.2	1	3	1	17	367.557	10	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• AK Scientific

  • K042

• APIChem

  • AC-16059

• Ark Pharm Building Blocks

  • AK129727

• Bosche Scientific

  • B3630

• MicroSource Pharmakon

  • 01503106

And 10 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6260	0.27	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	840	0.32	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	550	0.32	Functional ≤ 10μM
LEF-1-B	Anthrax Lethal Factor (cluster #1 Of 2), Bacterial	Bacteria	4800	0.28	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2500	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.97	14.18	-37.61	1	3	1	17	367.557	10	↓ MOL2 SDF SMILES Flexibase

Analogs

1530814

4213063

897002

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-003-666-503

• ACT Chemical BB

  • ACT04725

• AK Scientific

  • H875
  • N768
  • R962

And 67 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	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)	3.34	10.37	-35.63	2	3	1	34	289.443	5	↓ MOL2 SDF SMILES Flexibase

Analogs

4213063

1530812

Draw Identity 99% 90% 80% 70%

Vendors

• Molport

  • MolPort-003-666-503

• ACT Chemical BB

  • ACT04725

• AK Scientific

  • H875
  • R962

• American Custom Chemicals Corp.

  • CCH0005294

And 53 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	0.35	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	5400	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)	3.34	10.3	-35.63	2	3	1	34	289.443	5	↓ MOL2 SDF SMILES Flexibase

Analogs

1530611

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 539492

• Molport

  • MolPort-003-666-208

• AK Scientific

  • W0042
  • M569

• APIChem

  • AC-7587

And 33 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	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 (Ų)	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

Analogs

5196964

Draw Identity 99% 90% 80% 70%

Vendors

• eMolecules

  • 207270066

• Aldrich CPR

  • R416460|ALDRICH

• Princeton BioMolecular Research

  • OSSL_790150

• Scientific Exchange (make on demand)

  • F-182916

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.37	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.37	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	0.37	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	1700	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.66	8.81	-31.74	2	4	1	44	299.394	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	9.03	-30.9	2	4	1	44	299.394	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.66	8.85	-8.68	1	4	0	43	298.386	7	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• MedChem Express

  • HY-B0955

• MicroSource Pharmakon

  • 01503279

• MicroSource US Drugs

  • 01503279

• Prestwick Chemical

  • Prestw-58
  • 58

And 3 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.23	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.23	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.23	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2300	0.23	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)	3.64	11.39	-46.1	2	6	1	65	468.662	12	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.64	9.44	-18.87	1	6	0	64	467.654	12	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Specs

  • AO-080/43342670

• eMolecules

  • 1843646

• Molport

  • MolPort-002-041-799

• Aldrich CPR

  • R415189|ALDRICH

• Alinda

  • IBS-L0034129

And 8 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.38	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.38	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	0.38	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3400	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.33	8.95	-35.24	1	3	1	27	273.4	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.33	6.41	-5.66	0	3	0	25	272.392	7	↓ MOL2 SDF SMILES Flexibase

Analogs

7607778

36797443

Draw Identity 99% 90% 80% 70%

Vendors

• Tetrahedron Building Blocks

  • TS64591

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3900	0.33	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3900	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)	-2.03	1.17	-48.48	2	5	1	58	312.393	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• BOC Sciences BB

  • 149-16-6

• FineTech

  • FT-0623292

• Labotest

  • LT00771765

• MedChem Express

  • HY-B1007

• MicroSource Pharmakon

  • 01503914

And 7 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2700	0.35	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.35	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2700	0.35	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	2700	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)	4.36	10.45	-40.03	3	4	1	57	307.458	12	↓ MOL2 SDF SMILES Flexibase

Analogs

22056448

22056453

31474612

1552220

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK538085

• eMolecules

  • 1934651
  • 715730

• Molport

  • MolPort-002-915-466

• Acros Organics

  • 32933

And 54 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	38	0.31	Binding ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	58	0.31	Binding ≤ 10μM
KCNH2-5-E	HERG (cluster #5 Of 5), Eukaryotic	Eukaryotes	6850	0.22	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	9800	0.21	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9660	0.21	Binding ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
S22A1-1-E	Solute Carrier Family 22 Member 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6800	0.22	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	3300	0.23	Binding ≤ 10μM
TSPO-1-E	Peripheral-type Benzodiazepine Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.38	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	38	0.31	Functional ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 2), Eukaryotic	Eukaryotes	143	0.29	Functional ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6300	0.22	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.21	Functional ≤ 10μM
P97706-1-E	Sodium Channel Protein Type VI Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2500	0.24	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	6460	0.22	ADME/T ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	800	0.26	Functional ≤ 10μM
Z50425-11-O	Plasmodium Falciparum (cluster #11 Of 22), Other	Other	3162	0.23	Functional ≤ 10μM
Z50512-1-O	Cavia Porcellus (cluster #1 Of 7), Other	Other	800	0.26	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	300	0.28	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	47	0.31	Functional ≤ 10μM
Z80133-1-O	EMT6 (Mammary Carcinoma Cells) (cluster #1 Of 3), Other	Other	5800	0.22	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	53	0.31	Functional ≤ 10μM
Z80232-1-O	MCF7-VP (cluster #1 Of 1), Other	Other	12	0.34	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	3100	0.23	Functional ≤ 10μM
Z80364-1-O	P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other	Other	5	0.35	Functional ≤ 10μM
Z80532-1-O	T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other	Other	7	0.35	Functional ≤ 10μM
Z80711-1-O	NCI/ADR-RES (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	6	0.35	Functional ≤ 10μM
Z80773-1-O	CHRC/5 Cell Line (cluster #1 Of 1), Other	Other	3000	0.23	Functional ≤ 10μM
Z80774-1-O	CHRC5 Cell Line (cluster #1 Of 1), Other	Other	1200	0.25	Functional ≤ 10μM
Z80928-6-O	HCT-116 (Colon Carcinoma Cells) (cluster #6 Of 9), Other	Other	500	0.27	Functional ≤ 10μM
Z81008-1-O	Human Breast Cancer Cell Lines (cluster #1 Of 1), Other	Other	2400	0.24	Functional ≤ 10μM
Z81245-1-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other	Other	700	0.26	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)	4.55	12.51	-58.32	1	6	1	65	455.619	13	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.55	10.19	-15.26	0	6	0	64	454.611	13	↓ MOL2 SDF SMILES Flexibase

Analogs

1532186

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • Q-201618

• Prestwick Chemical

  • Prestw-560
  • 560

• Tetrahedron Building Blocks

  • TS63606
  • TS69796

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	209	0.37	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	209	0.37	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	14.22	-39.91	2	1	1	17	330.495	8	↓ MOL2 SDF SMILES Flexibase

Analogs

1532185

Draw Identity 99% 90% 80% 70%

Vendors

• BioSynth

  • Q-201618

• Prestwick Chemical

  • Prestw-560
  • 560

• Tetrahedron Building Blocks

  • TS63606
  • TS69796

And 2 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	209	0.37	Binding ≤ 10μM
CAC1D-2-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	209	0.37	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	0.37	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	300	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 (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.69	14.22	-40.29	2	1	1	17	330.495	8	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 2620

• AK Scientific

  • Y0214

• Amadis Chemical

  • A847273

• Cayman Chemical

  • 10012588

• Chembo Pharma

  • KB-74377

And 15 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	10000	0.28	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.31	Binding ≤ 10μM
AA2AR-2-E	Adenosine A2a Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
CNR1-1-E	Cannabinoid CB1 Receptor (cluster #1 Of 5), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	0.29	Binding ≤ 10μM
OPRM-1-E	Mu-type Opioid Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	10000	0.28	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9490	0.28	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	2450	0.31	Binding ≤ 10μM
SCN5A-1-E	Sodium Channel Protein Type V Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	7440	0.29	Binding ≤ 10μM
SCN9A-1-E	Sodium Channel Protein Type IX Alpha Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	6740	0.29	Binding ≤ 10μM
SCNAA-1-E	Sodium Channel Protein Type X Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	8	0.45	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)	4.72	7.39	-10.41	1	5	0	61	357.793	5	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Active BioPharma

  • 765

• Mcule

  • MCULE-7534168791

• MicroSource Pharmakon

  • 01501152

• MicroSource US Drugs

  • 01501152

• Molport BB

  • MolPort-003-666-371

And 7 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	602	0.30	Binding ≤ 10μM
5HT1B-1-E	Serotonin 1b (5-HT1b) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	4800	0.26	Binding ≤ 10μM
5HT1D-1-E	Serotonin 1d (5-HT1d) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
5HT1F-1-E	Serotonin 1f (5-HT1f) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	160	0.33	Binding ≤ 10μM
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
5HT2B-2-E	Serotonin 2b (5-HT2b) Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
5HT2C-2-E	Serotonin 2c (5-HT2c) Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	1150	0.29	Binding ≤ 10μM
5HT6R-1-E	Serotonin 6 (5-HT6) Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1595	0.28	Binding ≤ 10μM
5HT7R-1-E	Serotonin 7 (5-HT7) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	110	0.34	Binding ≤ 10μM
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.39	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
DRD1-1-E	Dopamine D1 Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	323	0.31	Binding ≤ 10μM
DRD3-1-E	Dopamine D3 Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	1	0.43	Binding ≤ 10μM
DRD4-3-E	Dopamine D4 Receptor (cluster #3 Of 4), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
DRD5-1-E	Dopamine D5 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
SCN1A-1-E	Sodium Channel Protein Type I Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.30	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.30	Binding ≤ 10μM
SCN3A-1-E	Sodium Channel Protein Type III Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.30	Binding ≤ 10μM
SCN8A-1-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	600	0.30	Binding ≤ 10μM
DRD2-1-E	Dopamine D2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
DRD2-4-E	Dopamine D2 Receptor (cluster #4 Of 24), Eukaryotic	Eukaryotes	2	0.42	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	3162	0.27	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	849	0.29	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Ų)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.34	10.36	-45.02	2	5	1	54	396.486	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.34	8.11	-11.14	1	5	0	53	395.478	6	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• Vitas-M

  • STK049476

• eMolecules

  • 731352

• Molport

  • MolPort-002-218-942
  • MolPort-002-936-656

• Ark Pharm Building Blocks

  • AK161755

And 19 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4200	0.29	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	4200	0.29	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4200	0.29	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	4200	0.29	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	17	0.42	Binding ≤ 10μM
ADO-2-E	Aldehyde Oxidase (cluster #2 Of 3), Eukaryotic	Eukaryotes	300	0.35	ADME/T ≤ 10μM
Z100491-1-O	Sigma 2 Receptor (cluster #1 Of 2), Other	Other	1100	0.32	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2512	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)	5.65	14.31	-36.22	1	3	1	31	354.514	11	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • HCH0101219

• Tetrahedron Building Blocks

  • TS34795

• TimTec

  • ST50448532

• Enamine BB Make on Demand

  • BBV-39138064
  • BBV-38424747

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	51	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.64	Binding ≤ 10μM
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	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)	2.87	-2.27	-43.34	3	2	1	36	249.161	4	↓ MOL2 SDF SMILES Flexibase

Analogs

Draw Identity 99% 90% 80% 70%

Vendors

• American Custom Chemicals Corp.

  • HCH0101219

• NCI Plated 2007

  • 72104

• Tetrahedron Building Blocks

  • TS34795

• TimTec

  • ST50448532

• Enamine BB Make on Demand

  • BBV-39138064

And 1 More

Activity (Go SEA)

Clustered Target Annotations

Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADRB1-1-E	Beta-1 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	51	0.68	Binding ≤ 10μM
ADRB2-1-E	Beta-2 Adrenergic Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	140	0.64	Binding ≤ 10μM
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN2A-1-E	Sodium Channel Protein Type II Alpha Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.47	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)	2.87	-2.34	-43.06	3	2	1	36	249.161	4	↓ MOL2 SDF SMILES Flexibase