ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

13831242

Analogs

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Popular Name: WAY 213613 WAY 213613

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5000	0.30	Binding ≤ 10μM
EAA2-1-E	Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	80	0.40	Binding ≤ 10μM
EAA3-1-E	Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	35	0.42	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.01	6.03	-34.53	4	6	0	106	415.19	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.01	5.72	-46.01	3	6	-1	104	414.182	6	↓ MOL2 SDF SMILES Flexibase

40914195

Analogs

40914197
40914199
40914200

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Popular Name: UCPH101 UCPH101

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.49	-15.9	2	5	0	85	422.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	10.87	-61.12	3	5	1	87	423.492	3	↓ MOL2 SDF SMILES Flexibase

40914197

Analogs

40914199
40914200
40914195

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Popular Name: UCPH101 UCPH101

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.51	-15.69	2	5	0	85	422.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	10.88	-60.71	3	5	1	87	423.492	3	↓ MOL2 SDF SMILES Flexibase

40914199

Analogs

40914200
40914195
40914197

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Popular Name: UCPH101 UCPH101

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.49	-15.47	2	5	0	85	422.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	10.85	-60.44	3	5	1	87	423.492	3	↓ MOL2 SDF SMILES Flexibase

40914200

Analogs

40914195
40914197

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Popular Name: UCPH101 UCPH101

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	661	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.73	10.49	-15.71	2	5	0	85	422.484	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.73	10.87	-60.8	3	5	1	87	423.492	3	↓ MOL2 SDF SMILES Flexibase

12321007

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6310	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	9.05	-15.36	2	4	0	76	342.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.5	-62.53	3	4	1	78	343.406	2	↓ MOL2 SDF SMILES Flexibase

12321008

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6310	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	9.05	-15.3	2	4	0	76	342.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.51	-62.25	3	4	1	78	343.406	2	↓ MOL2 SDF SMILES Flexibase

12321009

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6310	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	9.04	-15.32	2	4	0	76	342.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.5	-62.26	3	4	1	78	343.406	2	↓ MOL2 SDF SMILES Flexibase

12321010

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6310	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.99	9.05	-15.36	2	4	0	76	342.398	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.99	9.51	-62.55	3	4	1	78	343.406	2	↓ MOL2 SDF SMILES Flexibase

752549

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	1.12	-15.29	2	5	0	85	372.424	3	↓ MOL2 SDF SMILES Flexibase

752550

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	8.39	-14.84	2	5	0	85	372.424	3	↓ MOL2 SDF SMILES Flexibase

752551

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	1.12	-14.34	2	5	0	85	372.424	3	↓ MOL2 SDF SMILES Flexibase

752552

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	1.12	-15.02	2	5	0	85	372.424	3	↓ MOL2 SDF SMILES Flexibase

752465

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3631	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	1.62	-16.09	2	7	0	121	387.395	3	↓ MOL2 SDF SMILES Flexibase

752466

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3631	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	1.62	-16.01	2	7	0	121	387.395	3	↓ MOL2 SDF SMILES Flexibase

752467

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3631	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	1.62	-15.76	2	7	0	121	387.395	3	↓ MOL2 SDF SMILES Flexibase

752468

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3631	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.95	1.62	-15.85	2	7	0	121	387.395	3	↓ MOL2 SDF SMILES Flexibase

752405

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2754	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	0.74	-15.04	2	4	0	76	388.492	3	↓ MOL2 SDF SMILES Flexibase

752406

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2754	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	0.74	-14.59	2	4	0	76	388.492	3	↓ MOL2 SDF SMILES Flexibase

752407

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2754	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	0.74	-13.86	2	4	0	76	388.492	3	↓ MOL2 SDF SMILES Flexibase

752408

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2754	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.42	0.74	-14.73	2	4	0	76	388.492	3	↓ MOL2 SDF SMILES Flexibase

752431

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	11.2	-15.6	2	4	0	76	392.458	2	↓ MOL2 SDF SMILES Flexibase

752432

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	1.25	-15.57	2	4	0	76	392.458	2	↓ MOL2 SDF SMILES Flexibase

752433

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	1.25	-15.55	2	4	0	76	392.458	2	↓ MOL2 SDF SMILES Flexibase

752434

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.24	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.68	1.24	-15.92	2	4	0	76	392.458	2	↓ MOL2 SDF SMILES Flexibase

728134

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2138	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	1.64	-15.01	2	4	0	76	418.496	3	↓ MOL2 SDF SMILES Flexibase

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2138	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	1.63	-15.16	2	4	0	76	418.496	3	↓ MOL2 SDF SMILES Flexibase

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2138	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	1.64	-14.89	2	4	0	76	418.496	3	↓ MOL2 SDF SMILES Flexibase

728137

Analogs

728134

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2138	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.79	1.64	-15.25	2	4	0	76	418.496	3	↓ MOL2 SDF SMILES Flexibase

315576

Analogs

179162

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.2	-11.73	2	4	0	76	280.327	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.58	-53.84	3	4	1	78	281.335	1	↓ MOL2 SDF SMILES Flexibase

315577

Analogs

179162

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.2	-11.75	2	4	0	76	280.327	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.58	-53.65	3	4	1	78	281.335	1	↓ MOL2 SDF SMILES Flexibase

315578

Analogs

179162

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.2	-11.77	2	4	0	76	280.327	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.58	-53.63	3	4	1	78	281.335	1	↓ MOL2 SDF SMILES Flexibase

315580

Analogs

179162

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9200	0.34	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.67	6.2	-11.72	2	4	0	76	280.327	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.67	6.58	-53.79	3	4	1	78	281.335	1	↓ MOL2 SDF SMILES Flexibase

659265

Analogs

659267
659270
659271

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3236	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	1	-15.47	2	5	0	85	406.869	3	↓ MOL2 SDF SMILES Flexibase

659267

Analogs

659270
659271
659265

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3236	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	0.99	-16.04	2	5	0	85	406.869	3	↓ MOL2 SDF SMILES Flexibase

659270

Analogs

659271
659265

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3236	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	1	-16.02	2	5	0	85	406.869	3	↓ MOL2 SDF SMILES Flexibase

659271

Analogs

659265

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3236	0.27	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.20	0.99	-16.01	2	5	0	85	406.869	3	↓ MOL2 SDF SMILES Flexibase

443774

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.57	-13.67	2	5	0	89	332.359	2	↓ MOL2 SDF SMILES Flexibase

443775

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.57	-13.58	2	5	0	89	332.359	2	↓ MOL2 SDF SMILES Flexibase

443776

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.57	-13.8	2	5	0	89	332.359	2	↓ MOL2 SDF SMILES Flexibase

443777

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7413	0.29	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.77	1.57	-13.84	2	5	0	89	332.359	2	↓ MOL2 SDF SMILES Flexibase

2506775

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DL-TBOA DL-TBOA

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.48	Binding ≤ 10μM
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3162	0.45	Binding ≤ 10μM
EAA2-1-E	Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3800	0.45	Binding ≤ 10μM
EAA2-1-E	Excitatory Amino Acid Transporter 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
EAA3-1-E	Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
EAA3-1-E	Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	7000	0.42	Binding ≤ 10μM
EAA3-1-E	Excitatory Amino Acid Transporter 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9300	0.41	Binding ≤ 10μM
EAA4-1-E	Excitatory Amino Acid Transporter 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.48	Binding ≤ 10μM
EAA5-1-E	Excitatory Amino Acid Transporter 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.48	Binding ≤ 10μM
SATT-1-E	Neutral Amino Acid Transporter A (cluster #1 Of 1), Eukaryotic	Eukaryotes	1300	0.48	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.22	4.82	-55.21	3	6	-1	117	238.219	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-2.22	2.86	-35.81	4	6	0	114	239.227	6	↓ MOL2 SDF SMILES Flexibase

1176208

Analogs

1176209
1176210
1176211

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9900	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	0.75	-15.24	2	7	0	121	393.424	3	↓ MOL2 SDF SMILES Flexibase

1176209

Analogs

1176210
1176211
1176208

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9900	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	0.76	-15.35	2	7	0	121	393.424	3	↓ MOL2 SDF SMILES Flexibase

1176210

Analogs

1176211
1176208

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9900	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	0.76	-15.26	2	7	0	121	393.424	3	↓ MOL2 SDF SMILES Flexibase

1176211

Analogs

1176208

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	9900	0.25	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	0.76	-15.42	2	7	0	121	393.424	3	↓ MOL2 SDF SMILES Flexibase

706101

Analogs

706102
706103
706104

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4786	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.8	-17.89	2	4	0	76	360.388	2	↓ MOL2 SDF SMILES Flexibase

706102

Analogs

706103
706104
706101

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4786	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.8	-17.55	2	4	0	76	360.388	2	↓ MOL2 SDF SMILES Flexibase

706103

Analogs

706104
706101

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4786	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.81	-17.55	2	4	0	76	360.388	2	↓ MOL2 SDF SMILES Flexibase

706104

Analogs

706101

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
EAA1-1-E	Excitatory Amino Acid Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	4786	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	1.8	-17.59	2	4	0	76	360.388	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = EAA1-1-E
target.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN activity AS ac ON ci.sub_id_fk=ac.sub_id_fk INNER JOIN target AS t ON ac.target_fk=t.target_id  WHERE c.free = 1 AND t.code LIKE 'EAA1-1-E' AND t.atype_fk = 0 AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?target.name=EAA1-1-E&target.type=B10&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "target.name": "EAA1-1-E",        
        "target.type": "B10"        

    });
</script>