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64539001

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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)	5.66	14.1	-13.2	1	5	0	66	475.951	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.66	13.67	-46.69	0	5	-1	64	474.943	6	↓ MOL2 SDF SMILES Flexibase

64539002

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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)	6.17	14.5	-12.92	1	5	0	66	492.406	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.17	14.1	-47.46	0	5	-1	64	491.398	6	↓ MOL2 SDF SMILES Flexibase

64539466

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	223	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	223	0.29	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	223	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)	4.92	13.53	-15.91	1	5	0	66	423.516	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.92	13.13	-56.35	0	5	-1	64	422.508	6	↓ MOL2 SDF SMILES Flexibase

64539467

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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)	5.05	13.6	-14.66	1	5	0	66	441.506	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.05	13.16	-51.55	0	5	-1	64	440.498	6	↓ MOL2 SDF SMILES Flexibase

64539468

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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)	5.57	14.05	-14.26	1	5	0	66	457.961	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.57	13.61	-51.46	0	5	-1	64	456.953	6	↓ MOL2 SDF SMILES Flexibase

64540353

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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)	5.72	14.69	-15.66	1	5	0	66	451.57	6	↓ MOL2 SDF SMILES Flexibase

64548581

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	849	0.20	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	849	0.20	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	849	0.20	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)	6.91	14.5	-68.35	2	10	-1	145	581.649	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.91	14.1	-117.59	1	10	-2	143	580.641	10	↓ MOL2 SDF SMILES Flexibase

64548806

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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	14.53	-14.39	1	5	0	66	491.513	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.79	14.09	-49.78	0	5	-1	64	490.505	7	↓ MOL2 SDF SMILES Flexibase

64548991

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	399	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	399	0.22	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	399	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)	5.46	15.44	-21.89	2	7	0	95	536.676	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.46	15.04	-67.23	1	7	-1	93	535.668	9	↓ MOL2 SDF SMILES Flexibase

64548992

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	518	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	518	0.27	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	518	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)	3.26	10.39	-15.56	3	6	0	92	438.531	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.26	9.97	-56.28	2	6	-1	90	437.523	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.26	10.69	-49.57	4	6	1	94	439.539	6	↓ MOL2 SDF SMILES Flexibase

64549005

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Popular Name: tert-butyl tert-butyl

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP-1-E	Lysosomal Pro-X Carboxypeptidase (cluster #1 Of 1), Eukaryotic	Eukaryotes	68	0.25	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	68	0.25	Binding ≤ 1μM
PCP_HUMAN	P42785	Lysosomal Pro-X Carboxypeptidase, Human	68	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)	7.00	13.93	-23	2	8	0	104	538.648	9	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	7.00	13.53	-67.41	1	8	-1	103	537.64	9	↓ MOL2 SDF SMILES Flexibase

64549016

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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)	5.15	13.65	-13.52	1	5	0	66	459.496	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.15	13.25	-46.62	0	5	-1	64	458.488	6	↓ MOL2 SDF SMILES Flexibase

ZINC 12

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