ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
PK3CA-2-E	PI3-kinase P110-alpha Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	400	0.28	Binding ≤ 10μM
PK3CB-2-E	PI3-kinase P110-beta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	10000	0.22	Binding ≤ 10μM
PK3CD-2-E	PI3-kinase P110-delta Subunit (cluster #2 Of 2), Eukaryotic	Eukaryotes	90	0.31	Binding ≤ 10μM
PK3CG-2-E	PI3-kinase P110-gamma Subunit (cluster #2 Of 3), Eukaryotic	Eukaryotes	10000	0.22	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	400	0.28	Binding ≤ 1μM
PK3CD_HUMAN	O00329	PI3-kinase P110-delta Subunit, Human	90	0.31	Binding ≤ 1μM
PK3CA_HUMAN	P42336	PI3-kinase P110-alpha Subunit, Human	400	0.28	Binding ≤ 10μM
PK3CB_HUMAN	P42338	PI3-kinase P110-beta Subunit, Human	10000	0.22	Binding ≤ 10μM
PK3CD_HUMAN	O00329	PI3-kinase P110-delta Subunit, Human	90	0.31	Binding ≤ 10μM
PK3CG_HUMAN	P48736	PI3-kinase P110-gamma Subunit, Human	10000	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)	2.08	5.67	-58.98	0	8	-1	105	453.475	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.94	6.79	-50.07	1	8	-1	105	453.475	7	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.94	7.33	-15.42	2	8	0	102	454.483	7	↓ MOL2 SDF SMILES Flexibase

12959493

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B-2-E	Heat Shock Protein HSP 90-beta (cluster #2 Of 2), Eukaryotic	Eukaryotes	1560	0.35	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
HS90B_HUMAN	P08238	Heat Shock Protein HSP 90-beta, Human	1560	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)	5.11	9.15	-6.77	2	5	0	77	344.205	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	5.11	7.77	-6.42	2	5	0	77	344.205	3	↓ MOL2 SDF SMILES Flexibase

3121805

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.98	8.65	-3.67	0	0	0	0	356.883	3	↓ MOL2 SDF SMILES Flexibase

33921629

Analogs

39863778
33793474
33907946

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.94	6.45	-17.31	2	7	0	111	375.793	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	5.72	-89.4	0	7	-2	117	373.777	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	5.40	6.28	-88.37	0	7	-2	117	373.777	3	↓ MOL2 SDF SMILES Flexibase

49680270

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104305-1-O	Tumour Suppressor P53/oncoprotein Mdm2 (cluster #1 Of 1), Other	Other	1230	0.27	Binding ≤ 10μM
Z104305-1-O	Tumour Suppressor P53/oncoprotein Mdm2 (cluster #1 Of 1), Other	Other	3880	0.24	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z104305	Z104305	Tumour Suppressor P53/oncoprotein Mdm2	1230	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)	6.27	14.37	-13.95	0	5	0	52	536.227	2	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	6.27	14.89	-12.25	1	5	0	54	537.235	2	↓ MOL2 SDF SMILES Flexibase

5886063

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	DL
Ref Reference (pH 7)	0.95	1.8	-50.85	3	5	-1	80	166.189	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	2.33	-39.26	3	5	-1	81	166.189	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.12	2.34	-38.24	3	5	-1	81	166.189	↓ MOL2 SDF SMILES Flexibase

58650237

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.19	9.26	-50.16	3	7	1	80	383.501	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.41	5.94	-12.37	1	7	0	75	382.493	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.19	7.97	-10.28	2	7	0	75	382.493	4	↓ MOL2 SDF SMILES Flexibase

18168715

Analogs

3650249
8552145

Draw Identity 99% 90% 80% 70%

Popular Name: D-(-)-Arabinose D-(-)-Arabinose

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-2.22	-7.48	-11.99	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.22	-7.36	-11.73	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-2.22	-5.76	-11.37	4	5	98	150.13	4	↓ MOL2 SDF SMILES Flexibase

95616601

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

98209617

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.23	17.08	-50.99	2	8	1	80	559.119	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	6.23	14.72	-13.89	1	8	0	79	558.111	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	6.23	17.84	-127.12	3	8	2	82	560.127	6	↓ MOL2 SDF SMILES Flexibase

26895006

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	-2.91	-56.93	4	4	0	80	130.147	1	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.56	-2.19	-41.97	3	4	-1	78	129.139	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-1.56	-1.77	-56.67	4	4	0	83	130.147	1	↓ MOL2 SDF SMILES Flexibase

22449469

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BIBF 1120 BIBF 1120

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
FGFR1-1-E	Fibroblast Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	69	0.25	Binding ≤ 10μM
FGFR2-1-E	Fibroblast Growth Factor Receptor 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	37	0.26	Binding ≤ 10μM
FGFR3-1-E	Fibroblast Growth Factor Receptor 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	108	0.24	Binding ≤ 10μM
FGFR4-1-E	Fibroblast Growth Factor Receptor 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	610	0.22	Binding ≤ 10μM
FLT3-1-E	Tyrosine-protein Kinase Receptor FLT3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.27	Binding ≤ 10μM
LCK-3-E	Tyrosine-protein Kinase LCK (cluster #3 Of 4), Eukaryotic	Eukaryotes	16	0.27	Binding ≤ 10μM
LYN-1-E	Tyrosine-protein Kinase Lyn (cluster #1 Of 1), Eukaryotic	Eukaryotes	195	0.23	Binding ≤ 10μM
PGFRA-1-E	Platelet-derived Growth Factor Receptor Alpha (cluster #1 Of 2), Eukaryotic	Eukaryotes	59	0.25	Binding ≤ 10μM
PGFRB-1-E	Platelet-derived Growth Factor Receptor Beta (cluster #1 Of 1), Eukaryotic	Eukaryotes	65	0.25	Binding ≤ 10μM
SRC-1-E	Tyrosine-protein Kinase SRC (cluster #1 Of 3), Eukaryotic	Eukaryotes	156	0.24	Binding ≤ 10μM
VGFR1-1-E	Vascular Endothelial Growth Factor Receptor 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	34	0.26	Binding ≤ 10μM
VGFR2-1-E	Vascular Endothelial Growth Factor Receptor 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.29	Binding ≤ 10μM
VGFR3-1-E	Vascular Endothelial Growth Factor Receptor 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	5	0.29	Binding ≤ 10μM
Z81057-1-O	HUVEC (Umbilical Vein Endothelial Cells) (cluster #1 Of 4), Other	Other	9	0.28	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	38	0.26	Binding ≤ 1μM
FGFR2_HUMAN	P21802	Fibroblast Growth Factor Receptor 2, Human	37	0.26	Binding ≤ 1μM
FGFR3_HUMAN	P22607	Fibroblast Growth Factor Receptor 3, Human	108	0.24	Binding ≤ 1μM
FGFR4_HUMAN	P22455	Fibroblast Growth Factor Receptor 4, Human	610	0.22	Binding ≤ 1μM
PGFRA_HUMAN	P16234	Platelet-derived Growth Factor Receptor Alpha, Human	18	0.27	Binding ≤ 1μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	65	0.25	Binding ≤ 1μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	16	0.27	Binding ≤ 1μM
LYN_HUMAN	P07948	Tyrosine-protein Kinase Lyn, Human	195	0.23	Binding ≤ 1μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	26	0.27	Binding ≤ 1μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	156	0.24	Binding ≤ 1μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	104	0.24	Binding ≤ 1μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	21	0.27	Binding ≤ 1μM
VGFR2_MOUSE	P35918	Vascular Endothelial Growth Factor Receptor 2, Mouse	13	0.28	Binding ≤ 1μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	13	0.28	Binding ≤ 1μM
FGFR1_HUMAN	P11362	Fibroblast Growth Factor Receptor 1, Human	38	0.26	Binding ≤ 10μM
FGFR2_HUMAN	P21802	Fibroblast Growth Factor Receptor 2, Human	37	0.26	Binding ≤ 10μM
FGFR3_HUMAN	P22607	Fibroblast Growth Factor Receptor 3, Human	108	0.24	Binding ≤ 10μM
FGFR4_HUMAN	P22455	Fibroblast Growth Factor Receptor 4, Human	610	0.22	Binding ≤ 10μM
PGFRA_HUMAN	P16234	Platelet-derived Growth Factor Receptor Alpha, Human	18	0.27	Binding ≤ 10μM
PGFRB_HUMAN	P09619	Platelet-derived Growth Factor Receptor Beta, Human	65	0.25	Binding ≤ 10μM
LCK_HUMAN	P06239	Tyrosine-protein Kinase LCK, Human	16	0.27	Binding ≤ 10μM
LYN_HUMAN	P07948	Tyrosine-protein Kinase Lyn, Human	195	0.23	Binding ≤ 10μM
FLT3_HUMAN	P36888	Tyrosine-protein Kinase Receptor FLT3, Human	26	0.27	Binding ≤ 10μM
SRC_HUMAN	P12931	Tyrosine-protein Kinase SRC, Human	156	0.24	Binding ≤ 10μM
VGFR1_HUMAN	P17948	Vascular Endothelial Growth Factor Receptor 1, Human	104	0.24	Binding ≤ 10μM
VGFR2_HUMAN	P35968	Vascular Endothelial Growth Factor Receptor 2, Human	21	0.27	Binding ≤ 10μM
VGFR2_MOUSE	P35918	Vascular Endothelial Growth Factor Receptor 2, Mouse	13	0.28	Binding ≤ 10μM
VGFR3_HUMAN	P35916	Vascular Endothelial Growth Factor Receptor 3, Human	13	0.28	Binding ≤ 10μM
Z81057	Z81057	HUVEC (Umbilical Vein Endothelial Cells)	10	0.28	Functional ≤ 10μM

Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	11.6	-47.6	3	9	1	99	540.644	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.16	11.94	-48.76	3	9	1	99	540.644	8	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	4.62	8.82	-50.42	3	9	1	99	540.644	8	↓ MOL2 SDF SMILES Flexibase

38224982

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT2-2-E	Serine/threonine-protein Kinase AKT2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	2	0.45	Binding ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	1000	0.31	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
AKT2_HUMAN	P31751	Serine/threonine-protein Kinase AKT2, Human	2.2	0.45	Binding ≤ 1μM
AKT2_HUMAN	P31751	Serine/threonine-protein Kinase AKT2, Human	2.2	0.45	Binding ≤ 10μM
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	1000	0.31	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)	1.83	6.63	-56.58	5	7	1	102	385.879	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.83	6.36	-11.34	4	7	0	100	384.871	4	↓ MOL2 SDF SMILES Flexibase

96901744

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

3875292

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3000	0.34	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP2C9_HUMAN	P11712	Cytochrome P450 2C9, Human	100	0.43	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)	3.22	7.28	-44.08	1	4	-1	73	309.341	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	6.68	-18.6	2	4	0	71	310.349	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	3.22	6.07	-17.85	2	4	0	71	310.349	4	↓ MOL2 SDF SMILES Flexibase

95483610

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

3924790

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Calcitriol Calcitriol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
VDR-1-E	Vitamin D Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.42	Functional ≤ 10μM
Z100081-2-O	PBMC (Peripheral Blood Mononuclear Cells) (cluster #2 Of 4), Other	Other	8	0.38	Functional ≤ 10μM
Z50587-5-O	Homo Sapiens (cluster #5 Of 9), Other	Other	50	0.34	Functional ≤ 10μM
Z80156-5-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #5 Of 12), Other	Other	3	0.40	Functional ≤ 10μM
Z80224-2-O	MCF7 (Breast Carcinoma Cells) (cluster #2 Of 14), Other	Other	52	0.34	Functional ≤ 10μM
Z80437-1-O	RWLeu4 (cluster #1 Of 1), Other	Other	6	0.38	Functional ≤ 10μM
Z80437-1-O	RWLeu4 (cluster #1 Of 1), Other	Other	6	0.38	Functional ≤ 10μM
Z80566-2-O	U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other	Other	10	0.37	Functional ≤ 10μM
Z80566-2-O	U-937 (Histiocytic Lymphoma Cells) (cluster #2 Of 2), Other	Other	17	0.36	Functional ≤ 10μM
Z81117-2-O	Keratinocytes (Keratinocytes) (cluster #2 Of 2), Other	Other	27	0.35	Functional ≤ 10μM
Z81298-1-O	PE Cell Line (cluster #1 Of 1), Other	Other	100	0.33	Functional ≤ 10μM
Z81338-2-O	T-cells (cluster #2 Of 3), Other	Other	0	0.00	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
VDR_BOVIN	Q28037	Vitamin D Receptor, Bovin	0.1	0.47	Binding ≤ 1μM
VDR_RAT	P13053	Vitamin D Receptor, Rat	0.1	0.47	Binding ≤ 1μM
VDR_HUMAN	P11473	Vitamin D Receptor, Human	0.1	0.47	Binding ≤ 1μM
VDR_CHICK	O42392	Vitamin D Receptor, Chick	0.1	0.47	Binding ≤ 1μM
VDR_BOVIN	Q28037	Vitamin D Receptor, Bovin	0.1	0.47	Binding ≤ 10μM
VDR_RAT	P13053	Vitamin D Receptor, Rat	0.1	0.47	Binding ≤ 10μM
VDR_HUMAN	P11473	Vitamin D Receptor, Human	0.1	0.47	Binding ≤ 10μM
VDR_CHICK	O42392	Vitamin D Receptor, Chick	0.1	0.47	Binding ≤ 10μM
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	2	0.41	Functional ≤ 10μM
Z50587	Z50587	Homo Sapiens	50	0.34	Functional ≤ 10μM
Z81117	Z81117	Keratinocytes (Keratinocytes)	27.3	0.35	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	52	0.34	Functional ≤ 10μM
Z100081	Z100081	PBMC (Peripheral Blood Mononuclear Cells)	0.1	0.47	Functional ≤ 10μM
Z81298	Z81298	PE Cell Line	100	0.33	Functional ≤ 10μM
Z80437	Z80437	RWLeu4	6	0.38	Functional ≤ 10μM
Z81338	Z81338	T-cells	0.1	0.47	Functional ≤ 10μM
Z80566	Z80566	U-937 (Histiocytic Lymphoma Cells)	17	0.36	Functional ≤ 10μM
VDR_HUMAN	P11473	Vitamin D Receptor, Human	0.5	0.43	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)	5.56	6.98	-5.55	3	3	0	61	416.646	6	↓ MOL2 SDF SMILES Flexibase

95483612

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

39953729

Analogs

8618002
26522802

Draw Identity 99% 90% 80% 70%

Popular Name: Doxercalciferol Doxercalciferol

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	6.51	10.74	-3.74	2	2	0	40	412.658	5	↓ MOL2 SDF SMILES Flexibase

56640487

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

16051578

Analogs

33954689
34633903
44201275

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.04	4.84	-44.06	2	4	0	70	138.126	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.04	2.94	-47.2	1	4	-1	69	137.118	2	↓ MOL2 SDF SMILES Flexibase

2041003

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Uric acid Uric acid

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD-1-E	Guanine Deaminase (cluster #1 Of 1), Eukaryotic	Eukaryotes	4340	0.63	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
GUAD_HUMAN	Q9Y2T3	Guanine Deaminase, Human	4340	0.63	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)	-0.99	-5.59	-30.42	3	7	-1	117	167.104	0	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	-1.44	-3.48	-11.55	4	7	0	114	168.112	0	↓ MOL2 SDF SMILES Flexibase

12495036

Analogs

33979243
33979244
33979245
33979246
8215882

Draw Identity 99% 90% 80% 70%

Popular Name: dTDP dTDP

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

96054723

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: dTTP dTTP

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

84403437

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Topotecan Topotecan

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

5579377

Analogs

5298929

Draw Identity 99% 90% 80% 70%

Popular Name: Trichostatin A Trichostatin A

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
HDAH-1-B	Histone Deacetylase-like Amidohydrolase (cluster #1 Of 2), Bacterial	Bacteria	700	0.39	Binding ≤ 10μM
B1WBY8-1-E	Histone Deacetylase 2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
HDA10-3-E	Histone Deacetylase 10 (cluster #3 Of 3), Eukaryotic	Eukaryotes	8	0.52	Binding ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 3), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 4), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
HDAC2-2-E	Histone Deacetylase 2 (cluster #2 Of 4), Eukaryotic	Eukaryotes	7600	0.33	Binding ≤ 10μM
HDAC3-2-E	Histone Deacetylase 3 (cluster #2 Of 3), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
HDAC4-3-E	Histone Deacetylase 4 (cluster #3 Of 3), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
HDAC5-3-E	Histone Deacetylase 5 (cluster #3 Of 3), Eukaryotic	Eukaryotes	38	0.47	Binding ≤ 10μM
HDAC6-2-E	Histone Deacetylase 6 (cluster #2 Of 3), Eukaryotic	Eukaryotes	81	0.45	Binding ≤ 10μM
HDAC7-3-E	Histone Deacetylase 7 (cluster #3 Of 3), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
HDAC8-2-E	Histone Deacetylase 8 (cluster #2 Of 4), Eukaryotic	Eukaryotes	960	0.38	Binding ≤ 10μM
HDAC9-3-E	Histone Deacetylase 9 (cluster #3 Of 3), Eukaryotic	Eukaryotes	800	0.39	Binding ≤ 10μM
NCOR2-2-E	Nuclear Receptor Corepressor 2 (cluster #2 Of 2), Eukaryotic	Eukaryotes	9	0.51	Binding ≤ 10μM
Q5RJZ2-1-E	Histone Deacetylase 5 (cluster #1 Of 1), Eukaryotic	Eukaryotes	26	0.48	Binding ≤ 10μM
Q94F81-1-E	Histone Deacetylase HD2 (cluster #1 Of 1), Eukaryotic	Eukaryotes	7	0.52	Binding ≤ 10μM
Q99P97-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	8600	0.32	Binding ≤ 10μM
Q9XYC7-1-E	Histone Deacetylase (cluster #1 Of 1), Eukaryotic	Eukaryotes	1	0.57	Binding ≤ 10μM
Q9ZTP8-1-E	Histone Deacetylase HD1B (cluster #1 Of 1), Eukaryotic	Eukaryotes	0	0.00	Binding ≤ 10μM
SF3B3-1-E	Splicing Factor 3B Subunit 3 (cluster #1 Of 1), Eukaryotic	Eukaryotes	611	0.40	Binding ≤ 10μM
TF-1-E	Coagulation Factor III (cluster #1 Of 1), Eukaryotic	Eukaryotes	50	0.46	Binding ≤ 10μM
HDA10-1-E	Histone Deacetylase 10 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDA11-1-E	Histone Deacetylase 11 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC1-1-E	Histone Deacetylase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1000	0.38	Functional ≤ 10μM
HDAC2-1-E	Histone Deacetylase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC3-1-E	Histone Deacetylase 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC4-1-E	Histone Deacetylase 4 (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.34	Functional ≤ 10μM
HDAC5-1-E	Histone Deacetylase 5 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC6-1-E	Histone Deacetylase 6 (cluster #1 Of 1), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC7-1-E	Histone Deacetylase 7 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC8-1-E	Histone Deacetylase 8 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
HDAC9-1-E	Histone Deacetylase 9 (cluster #1 Of 2), Eukaryotic	Eukaryotes	100	0.45	Functional ≤ 10μM
Z103359-1-O	NCI-H661 (cluster #1 Of 1), Other	Other	100	0.45	Functional ≤ 10μM
Z50425-3-O	Plasmodium Falciparum (cluster #3 Of 22), Other	Other	10	0.51	Functional ≤ 10μM
Z80123-1-O	DO4 (Melanoma Cells) (cluster #1 Of 1), Other	Other	90	0.45	Functional ≤ 10μM
Z80125-1-O	DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other	Other	60	0.46	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	20	0.49	Functional ≤ 10μM
Z80269-1-O	MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other	Other	100	0.45	Functional ≤ 10μM
Z80277-1-O	MM96L (Melanoma Cells) (cluster #1 Of 1), Other	Other	30	0.48	Functional ≤ 10μM
Z80475-2-O	SK-BR-3 (Breast Adenocarcinoma) (cluster #2 Of 3), Other	Other	20	0.49	Functional ≤ 10μM
Z80485-1-O	SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other	Other	280	0.42	Functional ≤ 10μM
Z80513-1-O	SQ20B (cluster #1 Of 1), Other	Other	200	0.43	Functional ≤ 10μM
Z80525-1-O	SW48 (cluster #1 Of 2), Other	Other	5000	0.34	Functional ≤ 10μM
Z80532-3-O	T-24 (Bladder Carcinoma Cells) (cluster #3 Of 6), Other	Other	4000	0.34	Functional ≤ 10μM
Z80682-1-O	A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other	Other	80	0.45	Functional ≤ 10μM
Z80725-1-O	C180-13S (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other	Other	60	0.46	Functional ≤ 10μM
Z80857-2-O	Friend Leukemia Cell Line (cluster #2 Of 2), Other	Other	40	0.47	Functional ≤ 10μM
Z80877-2-O	NCI-H1299 (Non-small Cell Lung Carcinoma) (cluster #2 Of 2), Other	Other	100	0.45	Functional ≤ 10μM
Z80928-3-O	HCT-116 (Colon Carcinoma Cells) (cluster #3 Of 9), Other	Other	900	0.38	Functional ≤ 10μM
Z80957-1-O	HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other	Other	1600	0.37	Functional ≤ 10μM
Z81070-1-O	JAM Cell Line (cluster #1 Of 1), Other	Other	80	0.45	Functional ≤ 10μM
Z81199-1-O	NCI-H446 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 2), Other	Other	80	0.45	Functional ≤ 10μM
Z81252-3-O	MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other	Other	90	0.45	Functional ≤ 10μM
Z80332-1-O	NFF (Fibroblast Cells) (cluster #1 Of 1), Other	Other	200	0.43	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
TF_HUMAN	P13726	Coagulation Factor III, Human	20	0.49	Binding ≤ 1μM
Q9XYC7_PLAFA	Q9XYC7	Histone Deacetylase, Plafa	0.6	0.59	Binding ≤ 1μM
HDAC1_MOUSE	O09106	Histone Deacetylase 1, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC1_RAT	Q4QQW4	Histone Deacetylase 1, Rat	12	0.50	Binding ≤ 1μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	0.15	0.63	Binding ≤ 1μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	12	0.50	Binding ≤ 1μM
HDA11_MOUSE	Q91WA3	Histone Deacetylase 11, Mouse	1.44	0.56	Binding ≤ 1μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	12	0.50	Binding ≤ 1μM
B1WBY8_RAT	B1WBY8	Histone Deacetylase 2, Rat	12	0.50	Binding ≤ 1μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	0.4	0.60	Binding ≤ 1μM
HDAC2_MOUSE	P70288	Histone Deacetylase 2, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC3_MOUSE	O88895	Histone Deacetylase 3, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	0.26	0.61	Binding ≤ 1μM
HDAC3_RAT	Q6P6W3	Histone Deacetylase 3, Rat	12	0.50	Binding ≤ 1μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	0.8	0.58	Binding ≤ 1μM
HDAC4_RAT	Q99P99	Histone Deacetylase 4, Rat	12	0.50	Binding ≤ 1μM
HDAC5_MOUSE	Q9Z2V6	Histone Deacetylase 5, Mouse	1.44	0.56	Binding ≤ 1μM
Q5RJZ2_RAT	Q5RJZ2	Histone Deacetylase 5, Rat	12	0.50	Binding ≤ 1μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	0.8	0.58	Binding ≤ 1μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	0.13	0.63	Binding ≤ 1μM
Q99P97_RAT	Q99P97	Histone Deacetylase 6, Rat	12	0.50	Binding ≤ 1μM
HDAC6_MOUSE	Q9Z2V5	Histone Deacetylase 6, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	0.8	0.58	Binding ≤ 1μM
HDAC7_MOUSE	Q8C2B3	Histone Deacetylase 7, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC7_RAT	Q99P96	Histone Deacetylase 7, Rat	12	0.50	Binding ≤ 1μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	0.4	0.60	Binding ≤ 1μM
HDAC8_MOUSE	Q8VH37	Histone Deacetylase 8, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC9_MOUSE	Q99N13	Histone Deacetylase 9, Mouse	1.44	0.56	Binding ≤ 1μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	0.8	0.58	Binding ≤ 1μM
Q9ZTP8_MAIZE	Q9ZTP8	Histone Deacetylase HD1B, Maize	0.4	0.60	Binding ≤ 1μM
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	3	0.54	Binding ≤ 1μM
HDAH_ALCSD	Q70I53	Histone Deacetylase-like Amidohydrolase, Alcsd	700	0.39	Binding ≤ 1μM
NCOR2_HUMAN	Q9Y618	Nuclear Receptor Corepressor 2, Human	0.26	0.61	Binding ≤ 1μM
SF3B3_HUMAN	Q15393	Splicing Factor 3B Subunit 3, Human	577.6	0.40	Binding ≤ 1μM
TF_HUMAN	P13726	Coagulation Factor III, Human	20	0.49	Binding ≤ 10μM
Q9XYC7_PLAFA	Q9XYC7	Histone Deacetylase, Plafa	0.6	0.59	Binding ≤ 10μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	0.15	0.63	Binding ≤ 10μM
HDAC1_MOUSE	O09106	Histone Deacetylase 1, Mouse	1.44	0.56	Binding ≤ 10μM
HDAC1_RAT	Q4QQW4	Histone Deacetylase 1, Rat	12	0.50	Binding ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	12	0.50	Binding ≤ 10μM
HDA11_MOUSE	Q91WA3	Histone Deacetylase 11, Mouse	1.44	0.56	Binding ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	12	0.50	Binding ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	0.4	0.60	Binding ≤ 10μM
HDAC2_MOUSE	P70288	Histone Deacetylase 2, Mouse	1.44	0.56	Binding ≤ 10μM
B1WBY8_RAT	B1WBY8	Histone Deacetylase 2, Rat	12	0.50	Binding ≤ 10μM
HDAC3_MOUSE	O88895	Histone Deacetylase 3, Mouse	1.44	0.56	Binding ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	0.26	0.61	Binding ≤ 10μM
HDAC3_RAT	Q6P6W3	Histone Deacetylase 3, Rat	12	0.50	Binding ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	0.8	0.58	Binding ≤ 10μM
HDAC4_RAT	Q99P99	Histone Deacetylase 4, Rat	12	0.50	Binding ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	0.8	0.58	Binding ≤ 10μM
HDAC5_MOUSE	Q9Z2V6	Histone Deacetylase 5, Mouse	1.44	0.56	Binding ≤ 10μM
Q5RJZ2_RAT	Q5RJZ2	Histone Deacetylase 5, Rat	12	0.50	Binding ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	0.13	0.63	Binding ≤ 10μM
Q99P97_RAT	Q99P97	Histone Deacetylase 6, Rat	12	0.50	Binding ≤ 10μM
HDAC6_MOUSE	Q9Z2V5	Histone Deacetylase 6, Mouse	1.44	0.56	Binding ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	0.8	0.58	Binding ≤ 10μM
HDAC7_MOUSE	Q8C2B3	Histone Deacetylase 7, Mouse	1.44	0.56	Binding ≤ 10μM
HDAC7_RAT	Q99P96	Histone Deacetylase 7, Rat	12	0.50	Binding ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	0.4	0.60	Binding ≤ 10μM
HDAC8_MOUSE	Q8VH37	Histone Deacetylase 8, Mouse	1.44	0.56	Binding ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	0.8	0.58	Binding ≤ 10μM
HDAC9_MOUSE	Q99N13	Histone Deacetylase 9, Mouse	1.44	0.56	Binding ≤ 10μM
Q9ZTP8_MAIZE	Q9ZTP8	Histone Deacetylase HD1B, Maize	0.4	0.60	Binding ≤ 10μM
Q94F81_MAIZE	Q94F81	Histone Deacetylase HD2, Maize	3	0.54	Binding ≤ 10μM
HDAH_ALCSD	Q70I53	Histone Deacetylase-like Amidohydrolase, Alcsd	1200	0.38	Binding ≤ 10μM
NCOR2_HUMAN	Q9Y618	Nuclear Receptor Corepressor 2, Human	0.26	0.61	Binding ≤ 10μM
SF3B3_HUMAN	Q15393	Splicing Factor 3B Subunit 3, Human	577.6	0.40	Binding ≤ 10μM
Z80682	Z80682	A549 (Lung Carcinoma Cells)	160	0.43	Functional ≤ 10μM
Z80725	Z80725	C180-13S (Ovarian Carcinoma Cells)	60	0.46	Functional ≤ 10μM
Z80123	Z80123	DO4 (Melanoma Cells)	90	0.45	Functional ≤ 10μM
Z80125	Z80125	DU-145 (Prostate Carcinoma)	200	0.43	Functional ≤ 10μM
Z80857	Z80857	Friend Leukemia Cell Line	40	0.47	Functional ≤ 10μM
Z80928	Z80928	HCT-116 (Colon Carcinoma Cells)	1.3	0.57	Functional ≤ 10μM
HDAC1_HUMAN	Q13547	Histone Deacetylase 1, Human	100	0.45	Functional ≤ 10μM
HDA10_HUMAN	Q969S8	Histone Deacetylase 10, Human	100	0.45	Functional ≤ 10μM
HDA11_HUMAN	Q96DB2	Histone Deacetylase 11, Human	100	0.45	Functional ≤ 10μM
HDAC2_HUMAN	Q92769	Histone Deacetylase 2, Human	100	0.45	Functional ≤ 10μM
HDAC3_HUMAN	O15379	Histone Deacetylase 3, Human	100	0.45	Functional ≤ 10μM
HDAC4_HUMAN	P56524	Histone Deacetylase 4, Human	100	0.45	Functional ≤ 10μM
HDAC5_HUMAN	Q9UQL6	Histone Deacetylase 5, Human	100	0.45	Functional ≤ 10μM
HDAC6_HUMAN	Q9UBN7	Histone Deacetylase 6, Human	100	0.45	Functional ≤ 10μM
HDAC7_HUMAN	Q8WUI4	Histone Deacetylase 7, Human	100	0.45	Functional ≤ 10μM
HDAC8_HUMAN	Q9BY41	Histone Deacetylase 8, Human	100	0.45	Functional ≤ 10μM
HDAC9_HUMAN	Q9UKV0	Histone Deacetylase 9, Human	100	0.45	Functional ≤ 10μM
Z80957	Z80957	HMEC (Microvascular Endothelial Cells)	1600	0.37	Functional ≤ 10μM
Z81070	Z81070	JAM Cell Line	80	0.45	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	100	0.45	Functional ≤ 10μM
Z81252	Z81252	MDA-MB-231 (Breast Adenocarcinoma Cells)	3500	0.35	Functional ≤ 10μM
Z80269	Z80269	MKN-45 (Gastric Adenocarcinoma Cells)	100	0.45	Functional ≤ 10μM
Z80277	Z80277	MM96L (Melanoma Cells)	30	0.48	Functional ≤ 10μM
Z80877	Z80877	NCI-H1299 (Non-small Cell Lung Carcinoma)	100	0.45	Functional ≤ 10μM
Z81199	Z81199	NCI-H446 (Small Cell Lung Carcinoma Cells)	1500	0.37	Functional ≤ 10μM
Z103359	Z103359	NCI-H661	100	0.45	Functional ≤ 10μM
Z50425	Z50425	Plasmodium Falciparum	10	0.51	Functional ≤ 10μM
Z80475	Z80475	SK-BR-3 (Breast Adenocarcinoma)	20	0.49	Functional ≤ 10μM
Z80485	Z80485	SK-MEL-28 (Melanoma Cells)	280	0.42	Functional ≤ 10μM
Z80513	Z80513	SQ20B	200	0.43	Functional ≤ 10μM
Z80525	Z80525	SW48	100	0.45	Functional ≤ 10μM
Z80532	Z80532	T-24 (Bladder Carcinoma Cells)	150	0.43	Functional ≤ 10μM
Z80332	Z80332	NFF (Fibroblast Cells)	200	0.43	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)	2.68	6.23	-20.9	2	5	0	70	302.374	6	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.68	6.23	-20.14	2	5	0	70	302.374	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.68	7.44	-64.15	1	5	-1	72	301.366	6	↓ MOL2 SDF SMILES Flexibase

22172654

Analogs

22172658
1590598

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-2.18	2.18	-38.96	4	5	0	97	220.228	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	-1.18	0.4	-35.02	5	5	0	104	220.228	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-1.18	0.08	-49	4	5	-1	102	219.22	3	↓ MOL2 SDF SMILES Flexibase

95564730

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Tipranavir Tipranavir

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

12501438

Analogs

8215517

Draw Identity 99% 90% 80% 70%

Popular Name: Cocarboxylase Cocarboxylase

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

95616603

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Topiramate Topiramate

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

13516370

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

22066686

Analogs

33816099
33816100
22066684

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Mid Mid (pH 6-8)	-1.63	1.47	-128.84	3	12	-2	189	365.179	7	↓ MOL2 SDF SMILES Flexibase

58633663

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	-0.19	0.47	-43.06	1	4	-1	64	152.11	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.19	1.59	-133.32	0	4	-2	66	151.102	3	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	-0.19	1.9	-67.53	1	4	-1	68	152.11	3	↓ MOL2 SDF SMILES Flexibase

98209456

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: ethyl ethyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	5.09	11.28	-11.67	0	6	0	71	380.481	14	↓ MOL2 SDF SMILES Flexibase

85998587

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Thiolactomycin Thiolactomycin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

13132551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Purpurogallin Purpurogallin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
B2CL1-1-E	Apoptosis Regulator Bcl-X (cluster #1 Of 2), Eukaryotic	Eukaryotes	2200	0.50	Binding ≤ 10μM
Q7ZJM1-1-V	Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral	Viruses	2100	0.50	Binding ≤ 10μM
Z81247-2-O	HeLa (Cervical Adenocarcinoma Cells) (cluster #2 Of 9), Other	Other	6500	0.45	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
B2CL1_HUMAN	Q07817	Apoptosis Regulator Bcl-X, Human	2200	0.50	Binding ≤ 10μM
Q7ZJM1_9HIV1	Q7ZJM1	Human Immunodeficiency Virus Type 1 Integrase, 9hiv1	2100	0.50	Binding ≤ 10μM
Z81247	Z81247	HeLa (Cervical Adenocarcinoma Cells)	6500	0.45	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)	DL
Ref Reference (pH 7)	1.38	-1.18	-18.01	4	5	0	98	220.18	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	0.69	-1.6	-19.3	4	5	0	98	220.18	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	0.69	-0.74	-54.35	3	5	-1	101	219.172	↓ MOL2 SDF SMILES Flexibase

6500184

Analogs

11592545
11592546
103270
490793

Draw Identity 99% 90% 80% 70%

Popular Name: Testosterone Testosterone

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR-2-E	Androgen Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	5	0.55	Binding ≤ 10μM
CP19A-2-E	Cytochrome P450 19A1 (cluster #2 Of 3), Eukaryotic	Eukaryotes	600	0.41	Binding ≤ 10μM
S5A1-1-E	Steroid 5-alpha-reductase 1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
S5A2-1-E	Steroid 5-alpha-reductase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	1900	0.38	Binding ≤ 10μM
SGMR1-2-E	Sigma Opioid Receptor (cluster #2 Of 6), Eukaryotic	Eukaryotes	1200	0.39	Binding ≤ 10μM
SHBG-1-E	Testis-specific Androgen-binding Protein (cluster #1 Of 1), Eukaryotic	Eukaryotes	14	0.52	Binding ≤ 10μM
ANDR-2-E	Androgen Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	3	0.57	Functional ≤ 10μM
CP3A4-3-E	Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic	Eukaryotes	10000	0.33	ADME/T ≤ 10μM
ERG2-1-F	C-8 Sterol Isomerase (cluster #1 Of 2), Fungal	Fungi	7760	0.34	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
ANDR_RAT	P15207	Androgen Receptor, Rat	1.4	0.59	Binding ≤ 1μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	2.7	0.57	Binding ≤ 1μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.41	Binding ≤ 1μM
SHBG_HUMAN	P04278	Testis-specific Androgen-binding Protein, Human	14	0.52	Binding ≤ 1μM
ANDR_RAT	P15207	Androgen Receptor, Rat	1.4	0.59	Binding ≤ 10μM
ANDR_HUMAN	P10275	Androgen Receptor, Human	2.7	0.57	Binding ≤ 10μM
ERG2_YEAST	P32352	C-8 Sterol Isomerase, Yeast	7760	0.34	Binding ≤ 10μM
CP19A_HUMAN	P11511	Cytochrome P450 19A1, Human	600	0.41	Binding ≤ 10μM
SGMR1_HUMAN	Q99720	Sigma Opioid Receptor, Human	1200	0.39	Binding ≤ 10μM
S5A1_RAT	P24008	Steroid 5-alpha-reductase 1, Rat	1900	0.38	Binding ≤ 10μM
S5A2_RAT	P31214	Steroid 5-alpha-reductase 2, Rat	1900	0.38	Binding ≤ 10μM
SHBG_HUMAN	P04278	Testis-specific Androgen-binding Protein, Human	14	0.52	Binding ≤ 10μM
ANDR_RAT	P15207	Androgen Receptor, Rat	3.2	0.57	Functional ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	10000	0.33	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)	3.25	7.07	-7.05	1	2	0	37	288.431	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.99	5.16	-4.08	2	2	0	40	288.431	0	↓ MOL2 SDF SMILES Flexibase

84441937

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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
Mid Mid (pH 6-8)	-0.69	-0.82	-56.84	7	10	0	186	444.44	2	↓ MOL2 SDF SMILES Flexibase

49776231

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

17654190

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

95092805

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Delavirdine Delavirdine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

19796181

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: DNC005704 DNC005704

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS1-2-E	Nitric-oxide Synthase, Brain (cluster #2 Of 7), Eukaryotic	Eukaryotes	60	0.78	Binding ≤ 10μM
NOS2-7-E	Nitric Oxide Synthase, Inducible (cluster #7 Of 9), Eukaryotic	Eukaryotes	300	0.70	Binding ≤ 10μM
NOS3-1-E	Nitric Oxide Synthase, Endothelial (cluster #1 Of 7), Eukaryotic	Eukaryotes	400	0.69	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
NOS2_HUMAN	P35228	Nitric Oxide Synthase, Inducible, Human	300	0.70	Binding ≤ 1μM
NOS1_RAT	P29476	Nitric-oxide Synthase, Brain, Rat	60	0.78	Binding ≤ 1μM
NOS1_HUMAN	P29475	Nitric-oxide Synthase, Brain, Human	60	0.78	Binding ≤ 1μM
NOS3_HUMAN	P29474	Nitric-oxide Synthase, Endothelial, Human	400	0.69	Binding ≤ 1μM
NOS2_HUMAN	P35228	Nitric Oxide Synthase, Inducible, Human	300	0.70	Binding ≤ 10μM
NOS1_RAT	P29476	Nitric-oxide Synthase, Brain, Rat	60	0.78	Binding ≤ 10μM
NOS1_HUMAN	P29475	Nitric-oxide Synthase, Brain, Human	60	0.78	Binding ≤ 10μM
NOS3_HUMAN	P29474	Nitric-oxide Synthase, Endothelial, Human	400	0.69	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)	-2.52	1.26	-72.12	6	5	1	105	206.291	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.65	0.87	-52.03	5	5	0	106	205.283	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-2.52	0.93	-52.68	5	5	0	104	205.283	7	↓ MOL2 SDF SMILES Flexibase

53006806

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

4214738

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
DCAM-1-E	S-adenosylmethionine Decarboxylase 1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	3800	0.28	Binding ≤ 10μM
PNMT-1-E	Phenylethanolamine N-methyltransferase (cluster #1 Of 3), Eukaryotic	Eukaryotes	4800	0.28	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
PNMT_HUMAN	P11086	Phenylethanolamine N-methyltransferase, Human	4800	0.28	Binding ≤ 10μM
DCAM_HUMAN	P17707	S-adenosylmethionine Decarboxylase 1, Human	3800	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

84589076

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Warfarin Warfarin

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

12402863

Analogs

12402861

Draw Identity 99% 90% 80% 70%

Popular Name: DNC001210 DNC001210

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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

8577555

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.71	12	-18.58	0	3	1	19	343.45	2	↓ MOL2 SDF SMILES Flexibase

4591645

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	5.79	-15.08	1	6	0	93	362.432	3	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	3.78	5.7	-14.92	1	6	0	93	362.432	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	4.24	3.79	-60.86	0	6	-1	96	361.424	3	↓ MOL2 SDF SMILES Flexibase

13831130

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Raltegravir Raltegravir

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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	9	0.35	Functional ≤ 10μM
Z50607-1-O	Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other	Other	9	0.35	Functional ≤ 10μM
Z50677-1-O	Human Immunodeficiency Virus (cluster #1 Of 3), Other	Other	2	0.38	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z50677	Z50677	Human Immunodeficiency Virus	16	0.34	Functional ≤ 10μM
Z50607	Z50607	Human Immunodeficiency Virus 1	1.4	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)	-0.81	0.67	-15.35	3	11	0	152	444.423	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.81	1.61	-55.71	2	11	-1	155	443.415	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	-0.74	-3.29	-50.91	2	11	-1	159	443.415	6	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

page.format = targets
page.num = 1
catalog.name = pdb
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id  WHERE c.free = 1 AND c.short_name LIKE 'pdb' AND ci.sub_id_fk IN (SELECT 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  WHERE c.free = 1 AND c.purchasable IN (1,2,4,5)   )    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?catalog.name=pdb&filter.purchasability=purchasable

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "catalog.name": "pdb"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations