ZINC 12

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)	3.09	1.54	-39.32	5	5	1	88	347.161	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.09	2.36	-13.98	4	5	0	91	346.153	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.63	1.41	-39.54	3	5	-1	86	345.145	2	↓ MOL2 SDF SMILES Flexibase

17953024

Analogs

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Popular Name: Clofazimine Clofazimine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	6000	0.22	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)	8.43	14.23	-23.36	2	4	1	44	474.415	4	↓ MOL2 SDF SMILES Flexibase

16155529

Analogs

39977976
13122245

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	8000	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)	1.12	2.14	-14.08	4	5	0	83	220.257	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.94	2.18	-36.83	5	5	1	81	221.265	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.57	-0.72	-10.98	4	5	0	84	220.257	2	↓ MOL2 SDF SMILES Flexibase

18007956

Analogs

38582598

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Popular Name:

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	7000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.81	1.06	-39.21	5	5	1	88	300.161	2	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	1.90	2.62	-12.39	4	5	0	83	299.153	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.81	1.87	-14.21	4	5	0	91	299.153	2	↓ MOL2 SDF SMILES Flexibase

20191037

Analogs

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Popular Name: DNC011027 DNC011027

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	2000	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)	2.64	5.21	-10.36	2	6	0	66	345.834	5	↓ MOL2 SDF SMILES Flexibase

943080

Analogs

12819559

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	2000	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	7.31	-22.87	2	5	0	67	374.238	6	↓ MOL2 SDF SMILES Flexibase

13553652

Analogs

5093465

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CYSP-3-E	Cruzipain (cluster #3 Of 4), Eukaryotic	Eukaryotes	3000	0.45	Binding ≤ 10μM
Q9N6S8-1-E	Falcipain 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	9400	0.41	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)	2.15	3.3	-12.39	4	5	0	83	268.729	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.60	1.48	-40.21	3	5	-1	86	267.721	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.23	1.66	-32.4	4	5	0	86	268.729	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

target.name = CYSP-3-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-3-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-3-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-3-E",        
        "target.type": "B10"        

    });
</script>