ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

22010649

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 3), Eukaryotic	Eukaryotes	31	0.40	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4	0.45	Binding ≤ 10μM
HDAC1-2-E	Histone Deacetylase 1 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7	0.44	Binding ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 4), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 3), Eukaryotic	Eukaryotes	550	0.34	Binding ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 3), Eukaryotic	Eukaryotes	80	0.38	Binding ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 3), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 3), Eukaryotic	Eukaryotes	4550	0.29	Binding ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 4), Eukaryotic	Eukaryotes	22	0.41	Binding ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3200	0.30	Binding ≤ 10μM
Q9XYC7-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.47	Binding ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	21	0.41	Functional ≤ 10μM
Z80390-3-O	PC-3 (Prostate Carcinoma Cells) (cluster #3 Of 10), Other	Other	24	0.41	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	48	0.39	Functional ≤ 10μM
Z81034-6-O	A2780 (Ovarian Carcinoma Cells) (cluster #6 Of 10), Other	Other	35	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Q9XYC7_PLAFA	Q9XYC7	Histone Deacetylase, Plafa	1.8	0.47	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	1	0.48	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	31	0.40	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	3.5	0.46	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	0.65	0.49	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.1	0.48	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	0.6	0.50	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	0.7	0.49	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	0.7	0.49	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2.3	0.47	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	105	0.38	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	1.2	0.48	Binding ≤ 1μM
Q9XYC7_PLAFA	Q9XYC7	Histone Deacetylase, Plafa	1.8	0.47	Binding ≤ 10μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	1	0.48	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	31	0.40	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	3.5	0.46	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	0.65	0.49	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	1.1	0.48	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	0.6	0.50	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	0.7	0.49	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	0.7	0.49	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	2.3	0.47	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	105	0.38	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	1.2	0.48	Binding ≤ 10μM
Z81034	Z81034	A2780 (Ovarian Carcinoma Cells)	35	0.40	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	48	0.39	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	24	0.41	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	21	0.41	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)	3.19	6.33	-22.79	4	5	0	77	349.434	7	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.37	5.51	-52.21	5	5	1	85	350.442	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.19	7.58	-62.39	3	5	-1	80	348.426	7	↓ MOL2 SDF SMILES Flexibase

43202141

Analogs

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Popular Name: ONX-0912 ONX-0912

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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)	-0.59	3.85	-14.84	3	11	0	148	532.619	14	↓ MOL2 SDF SMILES Flexibase

68197809

Analogs

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Popular Name: PF-04971729 PF-04971729

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1960	0.27	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
SC5A4-1-E	Low Affinity Sodium-glucose Cotransporter (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.42	Binding ≤ 10μM
Z50597-1-O	Rattus Norvegicus (cluster #1 Of 12), Other	Other	2	0.41	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A4_HUMAN	Q9NY91	Low Affinity Sodium-glucose Cotransporter, Human	0.877	0.42	Binding ≤ 1μM
SC5A2_RAT	P53792	Sodium/glucose Cotransporter 2, Rat	1.15	0.42	Binding ≤ 1μM
SC5A4_HUMAN	Q9NY91	Low Affinity Sodium-glucose Cotransporter, Human	0.877	0.42	Binding ≤ 10μM
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	1960	0.27	Binding ≤ 10μM
SC5A2_RAT	P53792	Sodium/glucose Cotransporter 2, Rat	1.15	0.42	Binding ≤ 10μM
Z50597	Z50597	Rattus Norvegicus	1.8	0.41	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)	2.35	-1.04	-11.37	4	7	0	109	436.888	6	↓ MOL2 SDF SMILES Flexibase

73069247

Analogs

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Popular Name: Baricitinib Baricitinib

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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)	-0.24	4.92	-35.29	1	9	0	121	371.426	5	↓ MOL2 SDF SMILES Flexibase

13648755

Analogs

3964523

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Popular Name: Saxagliptin Saxagliptin

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4-2-E	Dipeptidyl Peptidase IV (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
DPP8-1-E	Dipeptidyl Peptidase VIII (cluster #1 Of 2), Eukaryotic	Eukaryotes	240	0.40	Binding ≤ 10μM
DPP9-1-E	Dipeptidyl Peptidase IX (cluster #1 Of 2), Eukaryotic	Eukaryotes	71	0.44	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	0.6	0.56	Binding ≤ 1μM
DPP9_HUMAN	Q86TI2	Dipeptidyl Peptidase IX, Human	100	0.43	Binding ≤ 1μM
DPP8_HUMAN	Q6V1X1	Dipeptidyl Peptidase VIII, Human	130	0.42	Binding ≤ 1μM
DPP4_HUMAN	P27487	Dipeptidyl Peptidase IV, Human	0.6	0.56	Binding ≤ 10μM
DPP9_HUMAN	Q86TI2	Dipeptidyl Peptidase IX, Human	100	0.43	Binding ≤ 10μM
DPP8_HUMAN	Q6V1X1	Dipeptidyl Peptidase VIII, Human	130	0.42	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)	0.84	2.91	-12.9	3	5	0	90	315.417	2	↓ MOL2 SDF SMILES Flexibase

35328014

Analogs

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Popular Name: Ibrutinib Ibrutinib

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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)	3.51	11.6	-12.09	2	8	0	99	440.507	5	↓ MOL2 SDF SMILES Flexibase

35793636

Analogs

35793633

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Popular Name: USAN) USAN)

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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)	2.93	6.29	-13.9	2	6	0	106	389.333	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.12	4.24	-13.8	2	6	0	110	389.333	6	↓ MOL2 SDF SMILES Flexibase

34806477

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)	4.03	11.17	-21.58	1	6	0	76	464.444	4	↓ MOL2 SDF SMILES Flexibase

8214615

Analogs

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Popular Name: ium ium

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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)	2.42	15.64	-27.12	0	1	1	4	290.515	13	↓ MOL2 SDF SMILES Flexibase

8214485

Analogs

8214651
60255944

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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)	2.45	5.65	-3.2	0	0	0	0	170.027	2	↓ MOL2 SDF SMILES Flexibase

38897728

Analogs

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Popular Name: ASP-1941 ASP-1941

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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)	2.86	1.17	-11.77	4	5	0	90	404.459	4	↓ MOL2 SDF SMILES Flexibase

3921872

Analogs

4654793
27646542
27646548
33938184
38791645

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Popular Name: Calcipotriol Calcipotriol

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VDR-1-E	Vitamin D Receptor (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	32	0.35	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VDR_HUMAN	P11473	Vitamin D Receptor, Human	0.31	0.44	Binding ≤ 1μM
VDR_HUMAN	P11473	Vitamin D Receptor, Human	0.31	0.44	Binding ≤ 10μM
Z50587	Z50587	Homo Sapiens	32	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)	4.59	7.65	-4.99	3	3	0	61	412.614	5	↓ MOL2 SDF SMILES Flexibase

35930124

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)	5.15	11.67	-5.05	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930126

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)	5.15	11.69	-4.55	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930128

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)	5.15	11.7	-4.58	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

35930130

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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	11.67	-5.05	0	2	0	26	330.321	5	↓ MOL2 SDF SMILES Flexibase

49036447

Analogs

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Popular Name: MK-4305 MK-4305

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.39	Binding ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
OX1R-1-E	Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.32	Functional ≤ 10μM
OX2R-1-E	Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	56	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
OX1R_HUMAN	O43613	Orexin Receptor 1, Human	0.55	0.41	Binding ≤ 1μM
OX2R_HUMAN	O43614	Orexin Receptor 2, Human	0.35	0.41	Binding ≤ 1μM
OX1R_HUMAN	O43613	Orexin Receptor 1, Human	0.55	0.41	Binding ≤ 10μM
OX2R_HUMAN	O43614	Orexin Receptor 2, Human	0.35	0.41	Binding ≤ 10μM
OX1R_HUMAN	O43613	Orexin Receptor 1, Human	50	0.32	Functional ≤ 10μM
OX2R_HUMAN	O43614	Orexin Receptor 2, Human	56	0.32	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)	3.44	9.97	-19.98	0	8	0	80	450.93	3	↓ MOL2 SDF SMILES Flexibase

49087932

Analogs

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Popular Name: TS-071 TS-071

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A1-1-E	Sodium/glucose Cotransporter 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	3990	0.25	Binding ≤ 10μM
SC5A2-1-E	Sodium/glucose Cotransporter 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2	0.41	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC5A2_HUMAN	P31639	Sodium/glucose Cotransporter 2, Human	2.26	0.40	Binding ≤ 1μM
SC5A1_HUMAN	P13866	Sodium/glucose Cotransporter 1, Human	3990	0.25	Binding ≤ 10μM
SC5A2_HUMAN	P31639	Sodium/glucose Cotransporter 2, Human	2.26	0.40	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)	2.68	2.55	-11.17	4	6	0	99	434.554	7	↓ MOL2 SDF SMILES Flexibase

3927450

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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)	2.79	10.12	-12.35	0	6	0	69	439.313	5	↓ MOL2 SDF SMILES Flexibase

53084692

Analogs

26506755

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB-3-E	Monoamine Oxidase B (cluster #3 Of 8), Eukaryotic	Eukaryotes	80	0.45	Binding ≤ 10μM
SCN1A-2-E	Sodium Channel Protein Type I Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8200	0.32	Binding ≤ 10μM
SCN2A-2-E	Sodium Channel Protein Type II Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8200	0.32	Binding ≤ 10μM
SCN3A-2-E	Sodium Channel Protein Type III Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8200	0.32	Binding ≤ 10μM
SCN8A-2-E	Sodium Channel Protein Type VIII Alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	8200	0.32	Binding ≤ 10μM
SGMR1-1-E	Sigma Opioid Receptor (cluster #1 Of 6), Eukaryotic	Eukaryotes	20	0.49	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	450	0.40	Binding ≤ 1μM
AOFB_RAT	P19643	Monoamine Oxidase B, Rat	98	0.45	Binding ≤ 1μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	19.7	0.49	Binding ≤ 1μM
AOFB_HUMAN	P27338	Monoamine Oxidase B, Human	450	0.40	Binding ≤ 10μM
AOFB_RAT	P19643	Monoamine Oxidase B, Rat	98	0.45	Binding ≤ 10μM
SGMR1_RAT	Q9R0C9	Sigma Opioid Receptor, Rat	19.7	0.49	Binding ≤ 10μM
SCN1A_RAT	P04774	Sodium Channel Protein Type I Alpha Subunit, Rat	8200	0.32	Binding ≤ 10μM
SCN2A_RAT	P04775	Sodium Channel Protein Type II Alpha Subunit, Rat	8200	0.32	Binding ≤ 10μM
SCN3A_RAT	P08104	Sodium Channel Protein Type III Alpha Subunit, Rat	8200	0.32	Binding ≤ 10μM
SCN8A_RAT	O88420	Sodium Channel Protein Type VIII Alpha Subunit, Rat	8200	0.32	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)	2.91	4.1	-11.5	3	4	0	64	302.349	7	↓ MOL2 SDF SMILES Flexibase

1489430

Analogs

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Popular Name: TIVOZANIB TIVOZANIB

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	0.16	0.43	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	0.16	0.43	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)	4.19	0.06	-12.38	2	9	0	107	454.87	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.82	5.58	-14.36	2	9	0	111	454.87	7	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	0.16	-38.89	3	9	1	108	455.878	6	↓ MOL2 SDF SMILES Flexibase

16052714

Analogs

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Popular Name: GDC-0941 GDC-0941

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT1-2-E	RAC-alpha Serine/threonine-protein Kinase (cluster #2 Of 3), Eukaryotic	Eukaryotes	46	0.29	Binding ≤ 10μM
MTOR-2-E	Serine/threonine-protein Kinase MTOR (cluster #2 Of 3), Eukaryotic	Eukaryotes	570	0.25	Binding ≤ 10μM
NTRK1-1-E	Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic	Eukaryotes	2850	0.22	Binding ≤ 10μM
P3C2B-1-E	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide (cluster #1 Of 1), Eukaryotic	Eukaryotes	670	0.25	Binding ≤ 10μM
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	33	0.30	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	3	0.34	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	75	0.28	Binding ≤ 10μM
PRKDC-1-E	DNA-dependent Protein Kinase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1230	0.24	Binding ≤ 10μM
Z80240-1-O	MDA-MB-361 (cluster #1 Of 1), Other	Other	720	0.25	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	390	0.26	Functional ≤ 10μM
Z81034-1-O	A2780 (Ovarian Carcinoma Cells) (cluster #1 Of 10), Other	Other	140	0.27	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	310	0.26	Binding ≤ 1μM
P3C2B_HUMAN	O00750	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human	670	0.25	Binding ≤ 1μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	10.2	0.32	Binding ≤ 1μM
PK3CB_HUMAN	P42338	PI3-kinase P110-beta Subunit, Human	32	0.30	Binding ≤ 1μM
PK3CD_HUMAN	O00329	PI3-kinase P110-delta Subunit, Human	3	0.34	Binding ≤ 1μM
PK3CG_HUMAN	P48736	PI3-kinase P110-gamma Subunit, Human	66	0.29	Binding ≤ 1μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	28	0.30	Binding ≤ 1μM
PRKDC_HUMAN	P78527	DNA-dependent Protein Kinase, Human	1230	0.24	Binding ≤ 10μM
MTOR_HUMAN	P42345	FK506 Binding Protein 12, Human	310	0.26	Binding ≤ 10μM
NTRK1_HUMAN	P04629	Nerve Growth Factor Receptor Trk-A, Human	2850	0.22	Binding ≤ 10μM
P3C2B_HUMAN	O00750	Phosphatidylinositol-4-phosphate 3-kinase C2 Domain-containing Beta Polypeptide, Human	670	0.25	Binding ≤ 10μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	10.2	0.32	Binding ≤ 10μM
PK3CB_HUMAN	P42338	PI3-kinase P110-beta Subunit, Human	32	0.30	Binding ≤ 10μM
PK3CD_HUMAN	O00329	PI3-kinase P110-delta Subunit, Human	3	0.34	Binding ≤ 10μM
PK3CG_HUMAN	P48736	PI3-kinase P110-gamma Subunit, Human	66	0.29	Binding ≤ 10μM
AKT1_HUMAN	P31749	Serine/threonine-protein Kinase AKT, Human	28	0.30	Binding ≤ 10μM
Z81034	Z81034	A2780 (Ovarian Carcinoma Cells)	140	0.27	Functional ≤ 10μM
Z80240	Z80240	MDA-MB-361	720	0.25	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	280	0.26	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)	2.44	5.07	-19.39	1	10	0	108	513.649	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.44	7.29	-60.13	2	10	1	109	514.657	5	↓ MOL2 SDF SMILES Flexibase

53294258

Analogs

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Popular Name: R-1678 R-1678

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9-1-E	Glycine Transporter 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	40	0.29	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	40	0.29	Binding ≤ 1μM
SC6A9_HUMAN	P48067	Glycine Transporter 1, Human	40	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)	3.28	7.88	-18.77	0	7	0	80	543.461	7	↓ MOL2 SDF SMILES Flexibase

34608502

Analogs

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Popular Name: INN INN

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1-3-E	Muscarinic Acetylcholine Receptor M1 (cluster #3 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM2-2-E	Muscarinic Acetylcholine Receptor M2 (cluster #2 Of 6), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 5), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
ACM3-1-E	Muscarinic Acetylcholine Receptor M3 (cluster #1 Of 3), Eukaryotic	Eukaryotes	10000	0.22	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.16	0.43	Binding ≤ 1μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.15	0.43	Binding ≤ 1μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.1	0.44	Binding ≤ 1μM
ACM1_HUMAN	P11229	Muscarinic Acetylcholine Receptor M1, Human	0.16	0.43	Binding ≤ 10μM
ACM2_HUMAN	P08172	Muscarinic Acetylcholine Receptor M2, Human	0.15	0.43	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	0.1	0.44	Binding ≤ 10μM
ACM3_HUMAN	P20309	Muscarinic Acetylcholine Receptor M3, Human	10000	0.22	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)	0.54	14.32	-36.04	1	3	1	29	428.596	8	↓ MOL2 SDF SMILES Flexibase

43100709

Analogs

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Popular Name: GSK1120212 GSK1120212

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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)	4.12	12.09	-13.41	2	9	0	107	615.403	5	↓ MOL2 SDF SMILES Flexibase

13986943

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)	2.36	3.09	-18.97	2	8	0	87	406.508	3	↓ MOL2 SDF SMILES Flexibase

3810825

Analogs

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Popular Name: U-100480 U-100480

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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)	1.47	-3.09	-20.68	1	6	0	61	353.419	4	↓ MOL2 SDF SMILES Flexibase

1908550

Analogs

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Popular Name: YM-155 YM-155

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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)	-2.01	8.59	-30.68	0	7	1	78	363.397	5	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.01	8.42	-30.8	0	7	1	78	363.397	5	↓ MOL2 SDF SMILES Flexibase

3943521

Analogs

3322

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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)	1.09	5.49	-16.29	2	5	0	67	307.353	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.09	6	-45.13	3	5	1	68	308.361	2	↓ MOL2 SDF SMILES Flexibase

6745272

Analogs

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Popular Name: Regorafenib Regorafenib

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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)	4.85	-0.55	-12.57	3	7	0	92	482.821	6	↓ MOL2 SDF SMILES Flexibase

43130413

Analogs

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Popular Name: STA 9090 STA 9090

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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)	3.64	5.67	-13.37	3	7	0	96	364.405	3	↓ MOL2 SDF SMILES Flexibase

6718442

Analogs

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Popular Name: TOK-001 TOK-001

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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)	5.24	-0.02	-8.72	1	3	0	38	388.555	1	↓ MOL2 SDF SMILES Flexibase

68202099

Analogs

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Popular Name: NVP-LDE225 NVP-LDE225

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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)	5.89	11.4	-10.59	1	6	0	64	485.506	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	5.89	11.72	-38.1	2	6	1	65	486.514	6	↓ MOL2 SDF SMILES Flexibase

58581064

Analogs

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Popular Name: Dolutegravir Dolutegravir

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	38	0.35	Functional ≤ 10μM
Z50658-1-O	Human Immunodeficiency Virus 2 (cluster #1 Of 4), Other	Other	1	0.42	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	0.26	0.45	Functional ≤ 10μM
Z50658	Z50658	Human Immunodeficiency Virus 2	0.8	0.42	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)	0.92	4.68	-15.82	2	8	0	101	419.384	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.92	5.63	-58.42	1	8	-1	104	418.376	3	↓ MOL2 SDF SMILES Flexibase

43763856

Analogs

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Popular Name: TC-5214 TC-5214

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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)	2.96	4.51	-0.35	1	1	0	12	167.296	1	↓ MOL2 SDF SMILES Flexibase

68204830

Analogs

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Popular Name: vir vir

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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)	7.77	11.95	-24.08	4	14	0	175	738.89	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.77	12.38	-49.7	5	14	1	176	739.898	13	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	7.77	12.83	-81.8	6	14	2	177	740.906	13	↓ MOL2 SDF SMILES Flexibase

43024000

Analogs

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Popular Name: CYT997 CYT997

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	60	0.32	Functional ≤ 10μM
Z80390-1-O	PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other	Other	60	0.32	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80125	Z80125	DU-145 (Prostate Carcinoma)	60	0.32	Functional ≤ 10μM
Z80390	Z80390	PC-3 (Prostate Carcinoma Cells)	60	0.32	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)	4.19	8.62	-12.65	3	8	0	101	434.544	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.19	9	-36.4	4	8	1	102	435.552	9	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	4.19	9.47	-88.21	5	8	2	104	436.56	9	↓ MOL2 SDF SMILES Flexibase

13914293

Analogs

44699816

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Popular Name: Tosedostat Tosedostat

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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)	2.43	6.52	-17.31	4	8	0	125	406.479	10	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.43	7.75	-54.64	3	8	-1	128	405.471	10	↓ MOL2 SDF SMILES Flexibase

31773258

Analogs

38460704

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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)	3.42	6.81	-25.34	3	7	0	88	457.687	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.49	5.24	-13.42	3	7	0	92	457.687	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.42	7.25	-59.59	4	7	1	90	458.695	6	↓ MOL2 SDF SMILES Flexibase

34007762

Analogs

40914223

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Popular Name: USAN) USAN)

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	2660	0.31	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6	0.46	Binding ≤ 10μM
NK2R-1-E	Neurokinin 2 Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	4900	0.30	Binding ≤ 10μM
CRFR1-1-E	Corticotropin Releasing Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	129	0.39	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CRFR1_RAT	P35353	Corticotropin Releasing Factor Receptor 1, Rat	6.1	0.46	Binding ≤ 1μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.5	0.47	Binding ≤ 1μM
AA1R_RAT	P25099	Adenosine A1 Receptor, Rat	2660	0.31	Binding ≤ 10μM
CRFR1_RAT	P35353	Corticotropin Releasing Factor Receptor 1, Rat	6.1	0.46	Binding ≤ 10μM
CRFR1_HUMAN	P34998	Corticotropin Releasing Factor Receptor 1, Human	4.5	0.47	Binding ≤ 10μM
NK2R_HUMAN	P21452	Neurokinin 2 Receptor, Human	4900	0.30	Binding ≤ 10μM
CRFR1_RAT	P35353	Corticotropin Releasing Factor Receptor 1, Rat	129	0.39	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)	2.83	9.42	-9	1	7	0	77	340.431	5	↓ MOL2 SDF SMILES Flexibase

37866151

Analogs

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166-4-O	HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other	Other	72	0.36	Functional ≤ 10μM
Z80193-2-O	L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other	Other	44	0.37	Functional ≤ 10μM
Z80224-5-O	MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other	Other	5416	0.26	Functional ≤ 10μM
Z80231-1-O	MCF7S (Breast Carcinoma Cells) (cluster #1 Of 2), Other	Other	1134	0.30	Functional ≤ 10μM
Z80255-2-O	MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other	Other	7371	0.26	Functional ≤ 10μM
Z80347-1-O	NUGC-3 (Gastric Carcinoma Cells) (cluster #1 Of 2), Other	Other	524	0.31	Functional ≤ 10μM
Z80362-1-O	P388 (Lymphoma Cells) (cluster #1 Of 8), Other	Other	77	0.36	Functional ≤ 10μM
Z80493-1-O	SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other	Other	77	0.36	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	74	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80166	Z80166	HT-29 (Colon Adenocarcinoma Cells)	72	0.36	Functional ≤ 10μM
Z80193	Z80193	L1210 (Lymphocytic Leukemia Cells)	44	0.37	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	5416	0.26	Functional ≤ 10μM
Z80231	Z80231	MCF7S (Breast Carcinoma Cells)	1134	0.30	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	74	0.36	Functional ≤ 10μM
Z80255	Z80255	MES-SA/DxS (Uterine Sarcoma Cells)	3018	0.28	Functional ≤ 10μM
Z80347	Z80347	NUGC-3 (Gastric Carcinoma Cells)	524	0.31	Functional ≤ 10μM
Z80362	Z80362	P388 (Lymphoma Cells)	77	0.36	Functional ≤ 10μM
Z80493	Z80493	SK-OV-3 (Ovarian Carcinoma Cells)	77	0.36	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)	3.47	10.69	-11.53	1	5	0	64	389.842	5	↓ MOL2 SDF SMILES Flexibase

3990451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: NS-304 NS-304

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102352-1-O	Plasma (cluster #1 Of 3), Other	Other	6400	0.21	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z102352	Z102352	Plasma	6400	0.21	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)	3.48	-4.01	-21.95	1	8	0	101	496.633	12	↓ MOL2 SDF SMILES Flexibase

40899447

Analogs

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
SHH-1-E	Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic	Eukaryotes	3	0.44	Binding ≤ 10μM
ALBU-1-E	Serum Albumin (cluster #1 Of 1), Eukaryotic	Eukaryotes	5800	0.27	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
SHH_MOUSE	Q62226	Sonic Hedgehog Protein, Mouse	13	0.41	Binding ≤ 1μM
SHH_HUMAN	Q15465	Sonic Hedgehog Protein, Human	15	0.41	Binding ≤ 1μM
SHH_HUMAN	Q15465	Sonic Hedgehog Protein, Human	15	0.41	Binding ≤ 10μM
SHH_MOUSE	Q62226	Sonic Hedgehog Protein, Mouse	13	0.41	Binding ≤ 10μM
ALBU_RAT	P02770	Serum Albumin, Rat	5800	0.27	ADME/T ≤ 10μM
ALBU_HUMAN	P02768	Serum Albumin, Human	5500	0.27	ADME/T ≤ 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)	3.56	7.07	-22.4	1	5	0	76	421.305	4	↓ MOL2 SDF SMILES Flexibase

40863182

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: V2006 V2006

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	68	0.42	Binding ≤ 10μM
AA2AR-1-E	Adenosine A2a Receptor (cluster #1 Of 4), Eukaryotic	Eukaryotes	1	0.53	Binding ≤ 10μM
AA2BR-1-E	Adenosine A2b Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	63	0.42	Binding ≤ 10μM
AA3R-1-E	Adenosine Receptor A3 (cluster #1 Of 6), Eukaryotic	Eukaryotes	1005	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	68	0.42	Binding ≤ 1μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1.3	0.52	Binding ≤ 1μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	63	0.42	Binding ≤ 1μM
AA1R_HUMAN	P30542	Adenosine A1 Receptor, Human	68	0.42	Binding ≤ 10μM
AA2AR_HUMAN	P29274	Adenosine A2a Receptor, Human	1.3	0.52	Binding ≤ 10μM
AA2BR_HUMAN	P29275	Adenosine A2b Receptor, Human	63	0.42	Binding ≤ 10μM
AA3R_HUMAN	P33765	Adenosine A3 Receptor, Human	1005	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)	1.82	5.59	-11.75	4	8	0	122	321.344	3	↓ MOL2 SDF SMILES Flexibase

3843198

Analogs

4011869
4011870
4011871
4367688
4367689

Draw Identity 99% 90% 80% 70%

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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)	-0.94	0.51	-17.86	1	11	0	143	370.314	8	↓ MOL2 SDF SMILES Flexibase

35826342

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: INN) INN)

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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)	2.27	1.15	-12.39	4	6	0	99	386.444	4	↓ MOL2 SDF SMILES Flexibase

35920376

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: grel grel

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A-1-E	Serotonin 2a (5-HT2a) Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	5	0.36	Binding ≤ 10μM
5HT2A-2-E	Serotonin 2a (5-HT2a) Receptor (cluster #2 Of 2), Eukaryotic	Eukaryotes	5	0.36	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	4.9	0.36	Binding ≤ 1μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	4.9	0.36	Binding ≤ 10μM
5HT2A_HUMAN	P28223	Serotonin 2a (5-HT2a) Receptor, Human	5.2	0.36	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)	2.84	5.88	-19.7	1	8	0	78	436.512	8	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.84	8.15	-53.63	2	8	1	79	437.52	8	↓ MOL2 SDF SMILES Flexibase

3818808

Analogs

3965914

Draw Identity 99% 90% 80% 70%

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DCLK3-1-E	Serine/threonine-protein Kinase DCLK3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	6	0.50	Binding ≤ 10μM
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	5	0.51	Binding ≤ 10μM
JAK3-2-E	Tyrosine-protein Kinase JAK3 (cluster #2 Of 2), Eukaryotic	Eukaryotes	48	0.45	Binding ≤ 10μM
KCC1A-1-E	CaM Kinase I Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	5000	0.32	Binding ≤ 10μM
KS6A2-1-E	Ribosomal Protein S6 Kinase Alpha 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1400	0.36	Binding ≤ 10μM
KS6A6-1-E	Ribosomal Protein S6 Kinase Alpha 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.36	Binding ≤ 10μM
LCK-1-E	Tyrosine-protein Kinase LCK (cluster #1 Of 4), Eukaryotic	Eukaryotes	3870	0.33	Binding ≤ 10μM
NUAK2-1-E	NUAK Family SNF1-like Kinase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	420	0.39	Binding ≤ 10μM
PKN1-1-E	Protein Kinase N1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	200	0.41	Binding ≤ 10μM
ROCK2-2-E	Rho-associated Protein Kinase 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	3400	0.33	Binding ≤ 10μM
STK3-1-E	Serine/threonine-protein Kinase MST2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4300	0.33	Binding ≤ 10μM
TNK1-1-E	Non-receptor Tyrosine-protein Kinase TNK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	640	0.38	Binding ≤ 10μM
TYK2-1-E	Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	620	0.38	Binding ≤ 10μM
Z80036-1-O	BaF3 (IL-3-dependent Pro-B-cells) (cluster #1 Of 3), Other	Other	570	0.38	Functional ≤ 10μM
Z81072-1-O	Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other	Other	7840	0.31	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TNK1_HUMAN	Q13470	Non-receptor Tyrosine-protein Kinase TNK1, Human	640	0.38	Binding ≤ 1μM
NUAK2_HUMAN	Q9H093	NUAK Family SNF1-like Kinase 2, Human	420	0.39	Binding ≤ 1μM
PKN1_HUMAN	Q16512	Protein Kinase N1, Human	200	0.41	Binding ≤ 1μM
DCLK3_HUMAN	Q9C098	Serine/threonine-protein Kinase DCLK3, Human	4.5	0.51	Binding ≤ 1μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	1.7	0.53	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	1.6	0.54	Binding ≤ 1μM
JAK3_MOUSE	Q62137	Tyrosine-protein Kinase JAK3, Mouse	48	0.45	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	0.7	0.56	Binding ≤ 1μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	176	0.41	Binding ≤ 1μM
KCC1A_HUMAN	Q14012	CaM Kinase I Alpha, Human	5000	0.32	Binding ≤ 10μM
TNK1_HUMAN	Q13470	Non-receptor Tyrosine-protein Kinase TNK1, Human	640	0.38	Binding ≤ 10μM
NUAK2_HUMAN	Q9H093	NUAK Family SNF1-like Kinase 2, Human	420	0.39	Binding ≤ 10μM
PKN1_HUMAN	Q16512	Protein Kinase N1, Human	200	0.41	Binding ≤ 10μM
ROCK2_HUMAN	O75116	Rho-associated Protein Kinase 2, Human	3400	0.33	Binding ≤ 10μM
KS6A2_HUMAN	Q15349	Ribosomal Protein S6 Kinase Alpha 2, Human	1400	0.36	Binding ≤ 10μM
KS6A6_HUMAN	Q9UK32	Ribosomal Protein S6 Kinase Alpha 6, Human	1200	0.36	Binding ≤ 10μM
DCLK3_HUMAN	Q9C098	Serine/threonine-protein Kinase DCLK3, Human	4.5	0.51	Binding ≤ 10μM
STK3_HUMAN	Q13188	Serine/threonine-protein Kinase MST2, Human	4300	0.33	Binding ≤ 10μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	1.7	0.53	Binding ≤ 10μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	1.6	0.54	Binding ≤ 10μM
JAK3_MOUSE	Q62137	Tyrosine-protein Kinase JAK3, Mouse	48	0.45	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	0.7	0.56	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	1800	0.35	Binding ≤ 10μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	176	0.41	Binding ≤ 10μM
Z80036	Z80036	BaF3 (IL-3-dependent Pro-B-cells)	1574	0.35	Functional ≤ 10μM
Z81072	Z81072	Jurkat (Acute Leukemic T-cells)	7840	0.31	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)	0.45	9.01	-25.29	1	7	0	89	312.377	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.01	6.74	-49.17	1	7	1	86	313.385	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.45	9.48	-43.37	2	7	1	90	313.385	3	↓ MOL2 SDF SMILES Flexibase

43207851

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Ruxolitinib Ruxolitinib

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1-1-E	Tyrosine-protein Kinase JAK1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
JAK2-1-E	Tyrosine-protein Kinase JAK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	3	0.52	Binding ≤ 10μM
JAK3-1-E	Tyrosine-protein Kinase JAK3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	430	0.39	Binding ≤ 10μM
TYK2-1-E	Tyrosine-protein Kinase TYK2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	19	0.47	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	3	0.52	Binding ≤ 1μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	3	0.52	Binding ≤ 1μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	430	0.39	Binding ≤ 1μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	19	0.47	Binding ≤ 1μM
JAK1_HUMAN	P23458	Tyrosine-protein Kinase JAK1, Human	3	0.52	Binding ≤ 10μM
JAK2_HUMAN	O60674	Tyrosine-protein Kinase JAK2, Human	3	0.52	Binding ≤ 10μM
JAK3_HUMAN	P52333	Tyrosine-protein Kinase JAK3, Human	430	0.39	Binding ≤ 10μM
TYK2_HUMAN	P29597	Tyrosine-protein Kinase TYK2, Human	19	0.47	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)	1.83	9.25	-17.45	1	6	0	83	306.373	4	↓ MOL2 SDF SMILES Flexibase

1554274

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Rilpivirine Rilpivirine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	1998	0.28	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	8	0.40	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50607	Z50607	Human Immunodeficiency Virus 1	0.1	0.50	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	1096	0.30	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)	5.46	3.57	-12.57	2	6	0	97	366.428	5	↓ MOL2 SDF SMILES Flexibase

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