ZINC 12

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Query Details

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ZINC Item

Suppliers, Protomers, & Similar Substances

3830212

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	4000	0.24	Binding ≤ 10μM
EBP-1-E	3-beta-hydroxysteroid-delta(8),delta(7)-isomerase (cluster #1 Of 1), Eukaryotic	Eukaryotes	25	0.34	Binding ≤ 10μM
FDFT-1-E	Squalene Synthetase (cluster #1 Of 4), Eukaryotic	Eukaryotes	8000	0.23	Binding ≤ 10μM
KCNH2-1-E	HERG (cluster #1 Of 5), Eukaryotic	Eukaryotes	5000	0.24	Binding ≤ 10μM
MDR1-2-E	P-glycoprotein 1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	3200	0.25	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	1	0.41	Binding ≤ 10μM
THA-1-E	Thyroid Hormone Receptor Alpha (cluster #1 Of 1), Eukaryotic	Eukaryotes	650	0.28	Binding ≤ 10μM
THB-1-E	Thyroid Hormone Receptor Beta-1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	600	0.28	Binding ≤ 10μM
CP2C8-1-E	Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1500	0.26	ADME/T ≤ 10μM
LEF-2-B	Anthrax Lethal Factor (cluster #2 Of 2), Bacterial	Bacteria	3500	0.25	Binding ≤ 10μM
ERG2-2-F	C-8 Sterol Isomerase (cluster #2 Of 2), Fungal	Fungi	62	0.33	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	2500	0.25	Functional ≤ 10μM
Z50466-1-O	Trypanosoma Cruzi (cluster #1 Of 8), Other	Other	9000	0.23	Functional ≤ 10μM
Z80773-1-O	CHRC/5 Cell Line (cluster #1 Of 1), Other	Other	2300	0.25	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)	8.36	2.42	-36.05	1	4	1	43	646.327	11	↓ MOL2 SDF SMILES Flexibase

19685792

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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	9	0.25	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.16	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)	5.92	17.7	-43.27	1	10	0	124	610.711	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	18.37	-45.36	2	10	1	118	611.719	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	16.67	-18.95	1	10	0	117	610.711	12	↓ MOL2 SDF SMILES Flexibase

19685795

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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	9	0.25	Binding ≤ 10μM
CAC1D-1-E	Voltage-gated L-type Calcium Channel Alpha-1D Subunit (cluster #1 Of 2), Eukaryotic	Eukaryotes	9	0.25	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.16	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)	5.92	18.05	-40.73	1	10	0	124	610.711	11	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	18.5	-52.04	2	10	1	118	611.719	12	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.67	16.87	-16.27	1	10	0	117	610.711	12	↓ MOL2 SDF SMILES Flexibase

8691187

Analogs

9580294

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.69	-13.47	1	8	0	102	462.93	9	↓ MOL2 SDF SMILES Flexibase

9580294

Analogs

8691187

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.26	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.48	10.77	-14.74	1	8	0	102	462.93	9	↓ MOL2 SDF SMILES Flexibase

3363856

Analogs

3363859
3363862
3363866

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	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)	2.38	7.29	-44.6	3	7	1	89	388.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.37	-24.47	2	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

3363859

Analogs

3363862
3363866
3363856

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	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)	2.38	7.64	-43.04	3	7	1	89	388.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.2	-35.8	2	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

3363862

Analogs

3363866
3363856

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	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)	2.38	7.69	-41.46	3	7	1	89	388.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.31	-29.3	2	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

3363866

Analogs

3363856

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	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)	2.38	7.66	-42.68	3	7	1	89	388.488	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	5.67	-33.74	2	7	0	95	387.48	8	↓ MOL2 SDF SMILES Flexibase

1852276

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	700	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.69	11.87	-16.29	1	6	0	82	391.423	9	↓ MOL2 SDF SMILES Flexibase

5212600

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	500	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.33	8.01	-14.62	1	7	0	91	389.791	7	↓ MOL2 SDF SMILES Flexibase

3242873

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	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)	4.88	11.89	-13.47	2	6	0	85	490.865	9	↓ MOL2 SDF SMILES Flexibase

3242874

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	70	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)	4.88	11.89	-13.46	2	6	0	85	490.865	9	↓ MOL2 SDF SMILES Flexibase

2652324

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	0.83	-16.29	3	9	0	126	464.453	9	↓ MOL2 SDF SMILES Flexibase

2652325

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.73	9.53	-16.11	3	9	0	126	464.453	9	↓ MOL2 SDF SMILES Flexibase

8693976

Analogs

8693977

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	800	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)	3.48	10.66	-17.6	1	8	0	102	462.93	9	↓ MOL2 SDF SMILES Flexibase

8693977

Analogs

8693976

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	800	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)	3.48	11.26	-16.34	1	8	0	102	462.93	9	↓ MOL2 SDF SMILES Flexibase

22001688

Analogs

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Popular Name: PRANLUKAST PRANLUKAST

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.35	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	7000	0.20	Binding ≤ 10μM
CLTR1-1-E	Cysteinyl Leukotriene Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.35	Functional ≤ 10μM
CLTR2-1-E	Cysteinyl Leukotriene Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Functional ≤ 10μM
Z50587-1-O	Homo Sapiens (cluster #1 Of 9), Other	Other	1	0.35	Functional ≤ 10μM
Z80566-1-O	U-937 (Histiocytic Lymphoma Cells) (cluster #1 Of 2), Other	Other	1	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)	5.32	9.18	-41.96	3	9	1	125	482.52	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.32	9.03	-36.32	3	9	1	125	482.52	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.32	9.8	-16.61	2	9	0	127	481.512	8	↓ MOL2 SDF SMILES Flexibase

4097343

Analogs

4097344
3830973
3830974
3830975

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

4097344

Analogs

4097343

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Popular Name: Itraconazole Itraconazole

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP51A-1-E	Cytochrome P450 51 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3600	0.16	Binding ≤ 10μM
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	3000	0.16	Binding ≤ 10μM
MDR1-1-E	P-glycoprotein 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	30	0.21	Functional ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.19	Functional ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	700	0.18	ADME/T ≤ 10μM
Q96W81-1-F	14-alpha Sterol Demethylase (cluster #1 Of 1), Fungal	Fungi	31	0.21	Binding ≤ 10μM
Q4WNT5-1-O	14-alpha Sterol Demethylase Cyp51A (cluster #1 Of 1), Other	Other	1010	0.17	Binding ≤ 10μM
Z102121-2-O	Trichophyton Mentagrophytes (cluster #2 Of 3), Other	Other	370	0.18	Functional ≤ 10μM
Z50046-1-O	Trichophyton Quinckeanum (cluster #1 Of 2), Other	Other	2930	0.16	Functional ≤ 10μM
Z50408-1-O	Issatchenkia Orientalis (cluster #1 Of 2), Other	Other	4210	0.15	Functional ≤ 10μM
Z50409-1-O	Kluyveromyces Marxianus (cluster #1 Of 2), Other	Other	400	0.18	Functional ≤ 10μM
Z50442-1-O	Candida Albicans (cluster #1 Of 4), Other	Other	1410	0.17	Functional ≤ 10μM
Z50443-1-O	Candida Glabrata (cluster #1 Of 1), Other	Other	3740	0.16	Functional ≤ 10μM
Z50452-1-O	Trichophyton Rubrum (cluster #1 Of 2), Other	Other	980	0.17	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)	5.32	-1.71	-21.17	0	12	0	104	705.647	11	↓ MOL2 SDF SMILES Flexibase

378481

Analogs

378484

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	9.85	-45.87	0	3	-1	45	242.298	4	↓ MOL2 SDF SMILES Flexibase

378484

Analogs

378481

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.40	2.09	-44.97	0	3	-1	45	242.298	4	↓ MOL2 SDF SMILES Flexibase

2410151

Analogs

13758259

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	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)	3.28	1.63	-11.97	1	8	0	111	447.916	8	↓ MOL2 SDF SMILES Flexibase

466797

Analogs

4952976

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Popular Name: ethyl ethyl

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	0.38	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	8.01	-9.22	0	5	0	60	336.438	6	↓ MOL2 SDF SMILES Flexibase

13553655

Analogs

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Popular Name: DNC003997 DNC003997

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	2000	0.38	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.95	7.85	-14.96	0	4	0	48	281.311	3	↓ MOL2 SDF SMILES Flexibase

2813807

Analogs

42077165
42077255
42077305
42077430
42111480

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	6000	0.37	Binding ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.83	1.08	-11.68	0	3	0	39	306.148	2	↓ MOL2 SDF SMILES Flexibase

2207043

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	13.78	-24.53	2	7	0	104	499.592	9	↓ MOL2 SDF SMILES Flexibase

2207044

Analogs

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-1-E	Cruzipain (cluster #1 Of 4), Eukaryotic	Eukaryotes	1000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.57	13.75	-20.19	2	7	0	104	499.592	9	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CYSP-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 'CYSP-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=CYSP-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": "CYSP-1-E",        
        "target.type": "B10"        

    });
</script>