ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

58555196

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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)	3.31	9.53	-10.1	0	7	0	76	513.388	4	↓ MOL2 SDF SMILES Flexibase

13681229

Analogs

35803180

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	69	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	69	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)	2.13	7.94	-13.56	0	10	0	104	524.57	7	↓ MOL2 SDF SMILES Flexibase

13681231

Analogs

35803180

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	69	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	69	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)	2.13	8.13	-13.56	0	10	0	104	524.57	7	↓ MOL2 SDF SMILES Flexibase

13681233

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	85	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	85	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	85	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)	2.54	9.87	-16.57	0	8	0	85	478.545	5	↓ MOL2 SDF SMILES Flexibase

13681235

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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)	2.54	9.82	-12.21	0	8	0	85	478.545	5	↓ MOL2 SDF SMILES Flexibase

13681243

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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)	2.77	9.65	-12.34	0	8	0	85	498.963	5	↓ MOL2 SDF SMILES Flexibase

13681255

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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)	2.74	9.56	-12.86	0	8	0	85	498.963	5	↓ MOL2 SDF SMILES Flexibase

13681260

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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)	2.77	9.69	-12.05	0	8	0	85	498.963	5	↓ MOL2 SDF SMILES Flexibase

13681265

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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)	2.23	9.01	-13	0	8	0	85	482.508	5	↓ MOL2 SDF SMILES Flexibase

13681271

Analogs

34663180
34663181

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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)	2.11	9.17	-12.3	0	8	0	85	464.518	5	↓ MOL2 SDF SMILES Flexibase

13681275

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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)	2.25	9.21	-12.89	0	8	0	85	482.508	5	↓ MOL2 SDF SMILES Flexibase

13681278

Analogs

35881097

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	34	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	34	0.31	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)	3.78	10	-8.83	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681281

Analogs

35881097

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	34	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	34	0.31	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)	3.78	9.91	-9.58	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681286

Analogs

34632104

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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)	2.54	7.53	-13.46	0	9	0	95	494.544	6	↓ MOL2 SDF SMILES Flexibase

13681289

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	46	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	46	0.31	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)	3.15	9.49	-11.03	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681292

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	46	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	46	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	46	0.31	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)	3.15	9.37	-10.86	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681295

Analogs

35803180

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	60	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	60	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	60	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)	2.14	8.24	-12.29	0	9	0	95	494.544	6	↓ MOL2 SDF SMILES Flexibase

13681299

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	71	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	71	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)	3.31	9.53	-10.09	0	7	0	76	513.388	4	↓ MOL2 SDF SMILES Flexibase

13681302

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	71	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	71	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	71	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)	3.31	9.51	-10.67	0	7	0	76	513.388	4	↓ MOL2 SDF SMILES Flexibase

13681305

Analogs

35902913

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	72	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	72	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	72	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)	3.18	9.43	-10.23	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681308

Analogs

35902913

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	72	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	72	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	72	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)	3.18	9.41	-10.77	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681310

Analogs

34637305

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	100	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	100	0.31	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)	2.50	8.81	-11.89	0	7	0	76	434.492	4	↓ MOL2 SDF SMILES Flexibase

13681312

Analogs

34637305

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.31	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	100	0.31	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	100	0.31	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)	2.50	8.9	-12.77	0	7	0	76	434.492	4	↓ MOL2 SDF SMILES Flexibase

13681314

Analogs

38210817

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	110	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	110	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)	2.66	8.97	-10.4	0	7	0	76	452.482	4	↓ MOL2 SDF SMILES Flexibase

13681317

Analogs

38210817

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	110	0.30	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	110	0.30	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	110	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)	2.66	8.96	-10.99	0	7	0	76	452.482	4	↓ MOL2 SDF SMILES Flexibase

13681323

Analogs

34637305

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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)	3.41	10.34	-11.29	0	7	0	76	462.546	5	↓ MOL2 SDF SMILES Flexibase

13681329

Analogs

34637305

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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)	2.55	8.21	-12.07	0	8	0	85	464.518	5	↓ MOL2 SDF SMILES Flexibase

13681331

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	153	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	153	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	153	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)	3.78	9.99	-11.08	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681333

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	153	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	153	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	153	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)	3.78	9.93	-14.89	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681336

Analogs

38210768

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	238	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	238	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	238	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)	2.44	7.43	-12.1	1	8	0	96	450.491	4	↓ MOL2 SDF SMILES Flexibase

13681338

Analogs

38210768

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	238	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	238	0.28	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	238	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)	2.44	7.37	-13.51	1	8	0	96	450.491	4	↓ MOL2 SDF SMILES Flexibase

13681340

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	282	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	282	0.27	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	282	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)	3.76	9.93	-11.06	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681343

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	282	0.27	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	282	0.27	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	282	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)	3.76	9.87	-12.73	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681346

Analogs

38217375

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	583	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	583	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	583	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)	3.13	9.46	-11.21	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681348

Analogs

38217375

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	583	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	583	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	583	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)	3.13	9.38	-13.24	0	7	0	76	468.937	4	↓ MOL2 SDF SMILES Flexibase

13681351

Analogs

38270481

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	586	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	586	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	586	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)	3.78	9.99	-9.04	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681353

Analogs

38270481

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A-1-E	FK506-binding Protein 1A (cluster #1 Of 1), Eukaryotic	Eukaryotes	586	0.26	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	586	0.26	Binding ≤ 1μM
FKB1A_HUMAN	P62942	FK506-binding Protein 1A, Human	586	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)	3.78	9.93	-10.01	0	7	0	76	503.382	4	↓ MOL2 SDF SMILES Flexibase

13681358

Analogs

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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)	3.35	11.18	-12.47	0	8	0	79	505.615	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 190691
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 190691 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=190691&filter.purchasability=annotated

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', {
        "ring.id": "190691"        

    });
</script>

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