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291740

Analogs

6096530
6096567
6096592
6096632

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.60	Binding ≤ 10μM
CBPA3-1-E	Mast Cell Carboxypeptidase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.59	Binding ≤ 10μM
CBPB1-2-E	Carboxypeptidase B (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
CBPB2-1-E	Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.54	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)	1.25	8.08	-124.25	0	4	-2	80	206.197	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.25	6.09	-49.94	1	4	-1	77	207.205	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.25	5.76	-47.83	1	4	-1	77	207.205	5	↓ MOL2 SDF SMILES Flexibase

291743

Analogs

6096530
6096592

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And 30 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	400	0.60	Binding ≤ 10μM
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.59	Binding ≤ 10μM
CBPA3-1-E	Mast Cell Carboxypeptidase A (cluster #1 Of 1), Eukaryotic	Eukaryotes	450	0.59	Binding ≤ 10μM
CBPB1-2-E	Carboxypeptidase B (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.47	Binding ≤ 10μM
CBPB2-1-E	Carboxypeptidase B2 Isoform A (cluster #1 Of 2), Eukaryotic	Eukaryotes	1600	0.54	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)	1.25	6.05	-127.16	0	4	-2	80	206.197	5	↓ MOL2 SDF SMILES Flexibase

13472437

Analogs

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Vendors

Chemstep
- 25432

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5600	0.74	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)	-0.93	2.96	-30.06	2	3	0	57	163.242	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.93	3.5	-49.56	2	3	-1	57	162.234	5	↓ MOL2 SDF SMILES Flexibase

895347

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: D-Cysteine D-Cysteine

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And 110 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2300	1.13	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)	-2.71	0.43	-31.98	3	3	0	68	121.161	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.71	0.96	-51.98	3	3	-1	68	120.153	2	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.71	0.12	-39.45	2	3	-1	66	120.153	2	↓ MOL2 SDF SMILES Flexibase

13472440

Analogs

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Vendors

Chemstep
- 25430

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	560	0.88	Binding ≤ 10μM
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.83	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)	-1.13	2.59	-29.3	2	3	0	57	163.242	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.13	3.13	-51.04	2	3	-1	57	162.234	4	↓ MOL2 SDF SMILES Flexibase

4280685

Analogs

4280686
5178922
33821421
34541996

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.98	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)	-1.80	-1.41	-32.63	2	3	0	56	135.188	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.80	-2.37	-53.21	2	3	-1	56	134.18	3	↓ MOL2 SDF SMILES Flexibase

4280686

Analogs

5178922
33821421
34541996
4280685

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And 4 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.98	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)	-1.80	-1.42	-32.95	2	3	0	56	135.188	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.80	-2.38	-53.06	2	3	-1	56	134.18	3	↓ MOL2 SDF SMILES Flexibase

13472439

Analogs

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Vendors

Chemstep
- 25431

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1100	0.83	Binding ≤ 10μM
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2900	0.78	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)	-1.13	2.76	-28.91	2	3	0	57	163.242	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.13	3.31	-49.91	2	3	-1	57	162.234	4	↓ MOL2 SDF SMILES Flexibase

3581087

Analogs

8381324

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Vendors

Enamine BB Make on Demand
- BBV-081591

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	650	0.54	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)	-1.56	-6.86	-42.65	3	6	-1	112	243.264	5	↓ MOL2 SDF SMILES Flexibase

411881

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CBPA1-1-E	Carboxypeptidase A1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2100	0.35	Binding ≤ 10μM
CBPB1-3-E	Carboxypeptidase B (cluster #3 Of 3), Eukaryotic	Eukaryotes	7500	0.31	Binding ≤ 10μM
Q3T905-1-E	Carboxypeptidase B (cluster #1 Of 1), Eukaryotic	Eukaryotes	1000	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)	4.09	3.36	-11.34	1	5	0	76	346.795	5	↓ MOL2 SDF SMILES Flexibase

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