ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101873-1-O	Leishmania Peruviana (cluster #1 Of 1), Other	Other	700	0.39	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	500	0.40	Functional ≤ 10μM
Z50458-1-O	Leishmania Braziliensis (cluster #1 Of 4), Other	Other	600	0.40	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	3900	0.34	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	300	0.42	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.72	-2.06	-15.43	1	5	0	63	309.398	3	↓ MOL2 SDF SMILES Flexibase

4334670

Analogs

12340644
33384122

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	1700	0.35	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	-1.25	-10.99	1	4	0	50	342.855	3	↓ MOL2 SDF SMILES Flexibase

5003827

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	2200	0.34	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.52	-1.09	-12.26	1	4	0	50	342.855	3	↓ MOL2 SDF SMILES Flexibase

4811537

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	900	0.37	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.70	-1.86	-10.91	1	4	0	50	387.306	3	↓ MOL2 SDF SMILES Flexibase

13712340

Analogs

33935954
5043257

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	9700	0.31	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.05	10.75	-11.54	1	4	0	50	326.4	3	↓ MOL2 SDF SMILES Flexibase

4348870

Analogs

33908130

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	1300	0.36	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	9300	0.31	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	7700	0.31	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.65	-1.61	-11.73	1	4	0	50	387.306	3	↓ MOL2 SDF SMILES Flexibase

5003200

Analogs

5054820
33924061
38194854

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Vitas-M
- STK868051
eMolecules
- 25770852
Asinex
- BAS00125199
IBScreen
- STOCK3S-80282
Innovapharm
- STT-00110420

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	3600	0.30	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	5200	0.30	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	2900	0.31	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.40	-0.23	-10.61	1	4	0	50	350.491	4	↓ MOL2 SDF SMILES Flexibase

4949044

Analogs

5344531

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	4200	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.15	-0.7	-13.46	1	5	0	63	298.371	3	↓ MOL2 SDF SMILES Flexibase

5054820

Analogs

32609439
33924061
38194854
38204759
3898469

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101873-1-O	Leishmania Peruviana (cluster #1 Of 1), Other	Other	9500	0.29	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	8200	0.30	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.80	-0.62	-10.81	1	4	0	50	336.464	4	↓ MOL2 SDF SMILES Flexibase

8214614

Analogs

14087743
38139357
43562168
44404231

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Popular Name: Miltefosine Miltefosine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101870-1-O	Leishmania Guyanensis (cluster #1 Of 2), Other	Other	9500	0.26	Functional ≤ 10μM
Z50417-1-O	Leishmania Infantum (cluster #1 Of 4), Other	Other	6700	0.27	Functional ≤ 10μM
Z50457-3-O	Leishmania Amazonensis (cluster #3 Of 3), Other	Other	3120	0.29	Functional ≤ 10μM
Z50458-2-O	Leishmania Braziliensis (cluster #2 Of 4), Other	Other	9000	0.26	Functional ≤ 10μM
Z50459-4-O	Leishmania Donovani (cluster #4 Of 8), Other	Other	8720	0.26	Functional ≤ 10μM
Z80166-9-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other	Other	6150	0.27	Functional ≤ 10μM
Z80255-1-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	5350	0.27	Functional ≤ 10μM
Z81024-4-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other	Other	6620	0.27	Functional ≤ 10μM
Z81072-3-O	Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other	Other	10000	0.26	Functional ≤ 10μM
Z81245-2-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	5.27	-48.07	0	5	0	58	407.576	20	↓ MOL2 SDF SMILES Flexibase

14087743

Analogs

43562168
44404231
8214614

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Popular Name: Miltefosine Miltefosine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101870-1-O	Leishmania Guyanensis (cluster #1 Of 2), Other	Other	9500	0.26	Functional ≤ 10μM
Z50417-1-O	Leishmania Infantum (cluster #1 Of 4), Other	Other	6700	0.27	Functional ≤ 10μM
Z50457-3-O	Leishmania Amazonensis (cluster #3 Of 3), Other	Other	3120	0.29	Functional ≤ 10μM
Z50458-2-O	Leishmania Braziliensis (cluster #2 Of 4), Other	Other	9000	0.26	Functional ≤ 10μM
Z50459-4-O	Leishmania Donovani (cluster #4 Of 8), Other	Other	8720	0.26	Functional ≤ 10μM
Z80166-9-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #9 Of 12), Other	Other	6150	0.27	Functional ≤ 10μM
Z80255-1-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #1 Of 2), Other	Other	5350	0.27	Functional ≤ 10μM
Z81024-4-O	NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #4 Of 8), Other	Other	6620	0.27	Functional ≤ 10μM
Z81072-3-O	Jurkat (Acute Leukemic T-cells) (cluster #3 Of 10), Other	Other	10000	0.26	Functional ≤ 10μM
Z81245-2-O	MDA-MB-435 (Breast Carcinoma Cells) (cluster #2 Of 6), 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.84	16.88	-47.16	0	5	0	59	407.576	20	↓ MOL2 SDF SMILES Flexibase

19796039

Analogs

38735350
38735353

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Popular Name: Amlodipine Amlodipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2344	0.28	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7943	0.26	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5370	0.26	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	5350	0.26	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	2930	0.28	Functional ≤ 10μM
Z50458-3-O	Leishmania Braziliensis (cluster #3 Of 4), Other	Other	3130	0.28	Functional ≤ 10μM
Z50460-3-O	Leishmania Major (cluster #3 Of 4), Other	Other	3350	0.27	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	8070	0.25	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	3	0.43	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	7.61	-58.02	4	7	1	102	409.89	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.31	-39.45	2	7	-1	106	407.874	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.16	-13.89	3	7	0	100	408.882	10	↓ MOL2 SDF SMILES Flexibase

19796041

Analogs

38735350
38735353

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Popular Name: Amlodipine Amlodipine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ADA1A-1-E	Alpha-1a Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	2344	0.28	Binding ≤ 10μM
ADA1B-1-E	Alpha-1b Adrenergic Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	7943	0.26	Binding ≤ 10μM
ADA1D-1-E	Alpha-1d Adrenergic Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5370	0.26	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.43	Binding ≤ 10μM
CAC1C-1-E	Voltage-gated L-type Calcium Channel Alpha-1C Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1E-1-E	Voltage-gated R-type Calcium Channel Alpha-1E Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
CAC1S-1-E	Voltage-gated L-type Calcium Channel Alpha-1S Subunit (cluster #1 Of 1), Eukaryotic	Eukaryotes	8	0.40	Functional ≤ 10μM
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	5350	0.26	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	2930	0.28	Functional ≤ 10μM
Z50458-3-O	Leishmania Braziliensis (cluster #3 Of 4), Other	Other	3130	0.28	Functional ≤ 10μM
Z50460-3-O	Leishmania Major (cluster #3 Of 4), Other	Other	3350	0.27	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	8070	0.25	Functional ≤ 10μM
Z50592-3-O	Oryctolagus Cuniculus (cluster #3 Of 8), Other	Other	3	0.43	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	3	0.43	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	7.61	-60.61	4	7	1	102	409.89	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	7.17	-11.79	3	7	0	100	408.882	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.31	-39.43	2	7	-1	106	407.874	9	↓ MOL2 SDF SMILES Flexibase

7630

Analogs

9293887

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	7900	0.48	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	1.36	-14.65	1	5	0	89	204.185	3	↓ MOL2 SDF SMILES Flexibase

9293887

Analogs

7630

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	7900	0.48	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.45	4.3	-14.79	1	5	0	90	204.185	3	↓ MOL2 SDF SMILES Flexibase

3118291

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	3400	0.29	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	560	0.34	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 7), Other	Other	5300	0.28	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	9700	0.27	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.23	4.56	-6.62	0	6	0	91	427.187	5	↓ MOL2 SDF SMILES Flexibase

11535640

Analogs

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Vendors

TimTec
- ST50446285

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50417-3-O	Leishmania Infantum (cluster #3 Of 4), Other	Other	7000	0.56	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	5000	0.57	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.94	1.05	-6.89	0	1	0	13	169.227	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.94	1.16	-24.66	1	1	1	14	170.235	1	↓ MOL2 SDF SMILES Flexibase

6659110

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	450	0.40	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	2120	0.36	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.92	5.07	-45.92	0	4	-1	61	319.312	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.92	5.56	-33.49	1	4	0	62	320.32	3	↓ MOL2 SDF SMILES Flexibase

1227811

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	2990	0.37	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	4940	0.35	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.47	5.56	-48.33	0	4	-1	61	362.228	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.47	6.05	-35.14	1	4	0	62	363.236	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.47	5.5	-10.36	1	4	0	59	363.236	3	↓ MOL2 SDF SMILES Flexibase

28962822

Analogs

34964616
52224411
52224964
52224968

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	2800	0.56	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	4.47	-20.46	0	4	0	48	207.62	2	↓ MOL2 SDF SMILES Flexibase

5947597

Analogs

6045440
5942441

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	2600	0.34	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	960	0.37	Functional ≤ 10μM
Z80583-1-O	Vero (Kidney Cells) (cluster #1 Of 3), Other	Other	6000	0.32	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	4.46	-7.01	0	6	0	91	344.27	5	↓ MOL2 SDF SMILES Flexibase

1553101

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50417-3-O	Leishmania Infantum (cluster #3 Of 4), Other	Other	2000	0.57	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	4000	0.54	Functional ≤ 10μM
Z50466-2-O	Trypanosoma Cruzi (cluster #2 Of 8), Other	Other	5000	0.53	Functional ≤ 10μM
Z50587-3-O	Homo Sapiens (cluster #3 Of 9), Other	Other	9000	0.50	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.38	1.03	-13.88	0	2	0	29	183.21	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.38	1.15	-34.82	1	2	1	31	184.218	2	↓ MOL2 SDF SMILES Flexibase

1530775

Analogs

6535287
6535291
6535292
34928597

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
S100B-2-E	S-100 Protein Beta Chain (cluster #2 Of 2), Eukaryotic	Eukaryotes	1000	0.34	Binding ≤ 10μM
ST14-1-E	Matriptase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1160	0.33	Binding ≤ 10μM
TRY1-1-E	Trypsin I (cluster #1 Of 5), Eukaryotic	Eukaryotes	2300	0.32	Binding ≤ 10μM
Z104302-2-O	Glutamate NMDA Receptor (cluster #2 Of 7), Other	Other	3060	0.31	Binding ≤ 10μM
Z101865-1-O	Leishmania Chagasi (cluster #1 Of 1), Other	Other	1110	0.33	Functional ≤ 10μM
Z101870-2-O	Leishmania Guyanensis (cluster #2 Of 2), Other	Other	900	0.34	Functional ≤ 10μM
Z50339-1-O	Pneumocystis Carinii (cluster #1 Of 2), Other	Other	84	0.40	Functional ≤ 10μM
Z50380-1-O	Mycobacterium Smegmatis (cluster #1 Of 4), Other	Other	9100	0.28	Functional ≤ 10μM
Z50418-5-O	Trypanosoma Brucei (cluster #5 Of 6), Other	Other	6	0.46	Functional ≤ 10μM
Z50420-1-O	Trypanosoma Brucei Brucei (cluster #1 Of 7), Other	Other	3	0.48	Functional ≤ 10μM
Z50425-9-O	Plasmodium Falciparum (cluster #9 Of 22), Other	Other	251	0.37	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	6	0.46	Functional ≤ 10μM
Z50457-1-O	Leishmania Amazonensis (cluster #1 Of 3), Other	Other	460	0.35	Functional ≤ 10μM
Z50458-4-O	Leishmania Braziliensis (cluster #4 Of 4), Other	Other	9800	0.28	Functional ≤ 10μM
Z50459-1-O	Leishmania Donovani (cluster #1 Of 8), Other	Other	9800	0.28	Functional ≤ 10μM
Z50460-1-O	Leishmania Major (cluster #1 Of 4), Other	Other	7500	0.29	Functional ≤ 10μM
Z50461-1-O	Leishmania Mexicana (cluster #1 Of 3), Other	Other	9568	0.28	Functional ≤ 10μM
Z50466-4-O	Trypanosoma Cruzi (cluster #4 Of 8), Other	Other	7100	0.29	Functional ≤ 10μM
Z50467-2-O	Trichomonas Vaginalis (cluster #2 Of 3), Other	Other	3815	0.30	Functional ≤ 10μM
Z50468-4-O	Giardia Intestinalis (cluster #4 Of 4), Other	Other	4079	0.30	Functional ≤ 10μM
Z50473-4-O	Plasmodium Berghei (cluster #4 Of 5), Other	Other	2942	0.31	Functional ≤ 10μM
Z50594-6-O	Mus Musculus (cluster #6 Of 9), Other	Other	3	0.48	Functional ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2500	0.31	Functional ≤ 10μM
Z50725-1-O	Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other	Other	50	0.41	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	40	0.41	Functional ≤ 10μM
Z81135-4-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #4 Of 4), Other	Other	2100	0.32	Functional ≤ 10μM
Z80178-2-O	J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other	Other	1030	0.34	ADME/T ≤ 10μM
Z81115-2-O	KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other	Other	2700	0.31	ADME/T ≤ 10μM
Z81135-2-O	L6 (Skeletal Muscle Myoblast Cells) (cluster #2 Of 6), Other	Other	6000	0.29	ADME/T ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.49	5.45	-74.02	8	6	2	122	342.443	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.68	1.99	-2.42	1	1	0	20	114.188	1	↓ MOL2 SDF SMILES Flexibase

32709485

Analogs

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Popular Name: Amodiaquine Amodiaquine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	2400	0.31	Binding ≤ 10μM
CP2C8-1-E	Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	2700	0.31	ADME/T ≤ 10μM
CP2D6-2-E	Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	6100	0.29	ADME/T ≤ 10μM
Z102013-2-O	Plasmodium Malariae (cluster #2 Of 2), Other	Other	22	0.43	Functional ≤ 10μM
Z102015-1-O	Plasmodium Vivax (cluster #1 Of 1), Other	Other	9	0.45	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10	0.45	Functional ≤ 10μM
Z50426-1-O	Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other	Other	9	0.45	Functional ≤ 10μM
Z50457-2-O	Leishmania Amazonensis (cluster #2 Of 3), Other	Other	950	0.34	Functional ≤ 10μM
Z50459-8-O	Leishmania Donovani (cluster #8 Of 8), Other	Other	1400	0.33	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	5.29	8.56	-80.64	4	4	2	51	357.885	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = Z50457
anotation.type = F10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'Z50457' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "annotation.name": "Z50457"        

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