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)	4.50	9.4	-14.56	2	5	0	63	353.809	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.50	9.17	-31.41	3	5	1	64	354.817	5	↓ MOL2 SDF SMILES Flexibase

5331680

Analogs

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Vendors

And 1 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	640	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)	4.53	9.36	-12.83	2	5	0	63	353.809	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.53	9.14	-31.72	3	5	1	64	354.817	5	↓ MOL2 SDF SMILES Flexibase

6898809

Analogs

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Vendors

KeyOrganics
- MS-10407
Ryan Scientific
- 096-48325

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	5500	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)	3.58	9.25	-17.68	2	6	0	87	344.374	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.58	9.03	-35.19	3	6	1	88	345.382	5	↓ MOL2 SDF SMILES Flexibase

13234698

Analogs

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Vendors

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	303	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)	4.72	9.84	-11.99	2	5	0	63	387.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.72	9.61	-32.48	3	5	1	64	388.369	6	↓ MOL2 SDF SMILES Flexibase

13680188

Analogs

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Vendors

KeyOrganics
- MS-8514
Ryan Scientific
- 096-50139
Otava (Virtual)
- 6345064

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	754	0.36	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)	3.85	8.87	-13.59	2	5	0	63	319.364	5	↓ MOL2 SDF SMILES Flexibase

5331681

Analogs

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Vendors

KeyOrganics
- MS-10403
Ryan Scientific
- 096-48321

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	14	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)	3.81	9.55	-15.73	2	8	0	109	364.361	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.81	9.32	-39.14	3	8	1	110	365.369	6	↓ MOL2 SDF SMILES Flexibase

5091174

Analogs

19737295
89763

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Popular Name:

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Vendors

And 7 More

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	580	0.34	Binding ≤ 10μM
Z50609-1-O	Simian Immunodeficiency Virus (cluster #1 Of 2), Other	Other	7500	0.28	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)	2.00	6.51	-61.75	2	7	-1	98	387.466	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.00	6.51	-22.9	3	7	0	96	388.474	7	↓ MOL2 SDF SMILES Flexibase

13811893

Analogs

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Vendors

AKOS (make-on-demand)
- AKOS003712961

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PPIA-1-E	Cyclophilin A (cluster #1 Of 2), Eukaryotic	Eukaryotes	460	0.40	Binding ≤ 10μM
Z50609-1-O	Simian Immunodeficiency Virus (cluster #1 Of 2), Other	Other	3100	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)	3.80	9.98	-11.07	2	5	0	70	335.816	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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

    });
</script>