Protein profile

HT085_RS00165

class II fructose-bisphosphate aldolase

Genome: NZ_AP023069.1

Gene: NCTC11421_02895 E8M63_03360 fda NGO_0034 WHOF_00393 N776_09175 WHOF_00031C fba TUM19854C_00290 Structure source: Experimental + AlphaFold UniProt A0AA44U8L5 UniProt Q5FAI4 UniProt A0A1D3HPF5

Export view

Amino acids 354

Annotations 4

Features 17

PDB binders 6

Overview

Basic information about this protein and its source genome.

Accession: HT085_RS00165
Assembly: Neisseria gonorrhoeae strain TUM19854 chromosome, complete genome
Gene: NCTC11421_02895 E8M63_03360 fda NGO_0034 WHOF_00393 N776_09175 WHOF_00031C fba TUM19854C_00290
Status: annotated
Amino acids: 354
Structure source: Experimental + AlphaFold

4.1.2.13

GO:0004332 Catalysis of the reaction: beta-D-fructose 1,6-bisphosphate = D-glyceraldehyde 3-phosphate + dihydroxyacetone phosphate. GO:0008270 Binding to a zinc ion (Zn). GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Gut microbiome off-target: hit
Essential (DEG): Y
Localization: Cytoplasmic

Selected Druggability evidence

Selected Druggability is the FPocket score chosen for ranking using the curated structure priority. The 3D viewer may show a different loaded structure, so its visible pockets can differ.

FPocket Low

Structure –

Pocket –

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 3 GO

Enzyme Commission (EC)

4.1.2.13

Gene Ontology (GO)

GO:0004332 Catalysis of the reaction: beta-D-fructose 1,6-bisphosphate = D-glyceraldehyde 3-phosphate + dihydroxyacetone phosphate.
GO:0008270 Binding to a zinc ion (Zn).
GO:0006096 The chemical reactions and pathways resulting in the breakdown of a carbohydrate into pyruvate, with the concomitant production of a small amount of ATP and the reduction of NAD(P) to NAD(P)H. Glycolysis begins with the metabolism of a carbohydrate to generate products that can enter the pathway and ends with the production of pyruvate. Pyruvate may be converted to acetyl-coenzyme A, ethanol, lactate, or other small molecules.

Sequence Features

Domain/signature hits from InterPro and related databases.

17 records

Show feature table

Start	End	DB	Term	Name
1	354	Gene3D	G3DSA:3.20.20.70	Aldolase class I
1	354	InterPro	IPR013785	Aldolase-type TIM barrel
1	329	NCBIfam	TIGR00167	ketose-bisphosphate aldolase
1	329	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
345	354	Coils	Coil	Coil
2	333	PANTHER	PTHR30304	D-TAGATOSE-1,6-BISPHOSPHATE ALDOLASE
1	329	PIRSF	PIRSF001359	F_bP_aldolase_II
4	328	Pfam	PF01116	Fructose-bisphosphate aldolase class-II
4	328	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
1	329	SUPERFAMILY	SSF51569	Aldolase
6	327	CDD	cd00947	TBP_aldolase_IIB
6	327	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
1	345	FunFam	G3DSA:3.20.20.70:FF:000111	Fructose-1,6-bisphosphate aldolase
3	349	NCBIfam	TIGR01521	fructose-bisphosphate aldolase class II
3	349	InterPro	IPR006412	Fructose-bisphosphate aldolase, class II, Calvin cycle subtype
73	85	ProSitePatterns	PS00602	Fructose-bisphosphate aldolase class-II signature 1.
73	85	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II

3D Structure

Selected loaded structure. Experimental PDB entries may cover only a portion of the sequence; predicted models typically cover the full protein.

Loading 3D structure...

Legend High Medium Low

Structural evidence

1 + 1

Experimental PDB entries and predicted models. Click Switch to display a different structure in the viewer.

Entry	Method	Resolution	Chain	Coverage	Links	Status
PDB 5U4N	X-ray	1.60 Å	A	100.0% 1-354	PDBe RCSB PDBj File	Viewing
AlphaFold HT085_RS00165	AlphaFold	—	—	full sequence	—	Loaded

Pocket details FPocket · P2Rank — toggle visibility and zoom from here, or open full viewer

Pockets (FPOCKET)

Showing top-ranked FPocket candidates by druggability. Druggability is color-coded: high (0.7 or higher), medium (0.4 to 0.69), low (below 0.4).

FPOCKET	Sticks	Spheres	Surfaces	Druggability	Labels	Zoom	Positions
6				0.428
7				0.242

Pockets (P2RANK)

Showing top-ranked P2Rank candidates by probability. Probability is color-coded per P2Rank calibration: high (≥ 0.5), medium (0.2 – 0.49), low (< 0.2).

P2RANK	Score	Probability
1	5.55	0.22
2	2.9	0.074
3	2.17	0.042
4	2.01	0.036
5	1.78	0.027

Ligand evidence

Ligands grouped by evidence source — prioritize those reported for this exact protein.

156 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein in the Protein Data Bank.

No PDB structure with a co-crystallized ligand found for this exact protein.

Structural evidence inferred from similar proteins. The UniProt column identifies the protein that carried the ligand in PDB.

Ligand	PDB structure	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
13P	2fjk	Q703I2	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C(C(=O)COP(=O)(O)O)O`
HDX	3ohi	A8B2U2	329.1 Da LogP -0.66 TPSA 166.5	✓ Ro5	✓ Clean	`C1=CN(C(=O)C(=C1CCOP(=O)(O)O)O)CP(=O)(O)O`
P6F	3gb6	A8B2U2	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP(…`
P6T	3gay	A8B2U2	340.1 Da LogP -3.14 TPSA 211.3	1 viol.	✓ Clean	`C([C@H]([C@@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O)OP…`
PGH	2isv	A8B2U2	171.0 Da LogP -1.40 TPSA 116.1	✓ Ro5	✓ Clean	`C(C(=O)NO)OP(=O)(O)O`
YT3	1rvg	Q9RHA2	88.9 Da LogP -0.00 TPSA 0.0	✓ Ro5	✓ Clean	`[Y+3]`

Experimental bioactivity from ChEMBL measured directly on this protein. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

No ChEMBL bioactivity data found for this exact protein.

Bioactivity inferred from similar proteins in ChEMBL. Score = pchembl (−log Ki/IC₅₀; higher = more potent).

Ligand	UniProt (homolog)	pchembl	MW · LogP · TPSA	Lipinski	PAINS	SMILES
CHEMBL2374039	A8B2U2	7.45	565.6 Da LogP 4.84 TPSA 108.4	1 viol.	Alert	`COc1cc2c(cc1OC)[C@@H]1O[C@](CCCCN3C(=O)c4ccccc4…`
CHEMBL1440703	A8B2U2	7.35	293.2 Da LogP 1.03 TPSA 120.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O`
CHEMBL1450505	A8B2U2	7.00	417.5 Da LogP 1.59 TPSA 110.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)…`
CHEMBL1456821	A8B2U2	7.00	396.4 Da LogP 3.05 TPSA 86.3	✓ Ro5	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccccc2)C(=O)…`
90R	A8B2U2	6.95	188.2 Da LogP 1.72 TPSA 54.4	✓ Ro5	Alert	`CC1=CC(=O)c2c(cccc2O)C1=O`
CHEMBL1299200	A8B2U2	6.90	445.5 Da LogP 2.63 TPSA 99.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCOC(…`
CHEMBL1302605	A8B2U2	6.90	443.5 Da LogP 2.21 TPSA 104.1	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C(CO)C…`
CHEMBL1384253	A8B2U2	6.90	283.3 Da LogP 2.55 TPSA 76.2	✓ Ro5	Alert	`CCOC(=O)c1c(C)[nH]c2c1-c1ccccc1C(=O)C2=O`
CHEMBL1397270	A8B2U2	6.90	270.2 Da LogP 0.24 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O`
CHEMBL1400375	A8B2U2	6.90	287.3 Da LogP 0.27 TPSA 71.5	✓ Ro5	Alert	`O=C1C=C(NCCN2CCOCC2)C(=O)c2cnccc21`
CHEMBL1438627	A8B2U2	6.90	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)C2CCS(=O)(=O)C2)C(=O)c2ccccc2C1…`
CHEMBL1516738	A8B2U2	6.90	413.5 Da LogP 2.76 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC…`
CHEMBL2095095	A8B2U2	6.90	394.5 Da LogP 4.12 TPSA 75.6	✓ Ro5	Alert	`O=C1C(Nc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2cccc…`
CHEMBL579318	A8B2U2	6.90	346.3 Da LogP 2.69 TPSA 89.3	✓ Ro5	Alert	`Cc1oc2c(c1C(=O)NCc1cccnc1)C(=O)c1ccccc1C2=O`
CHEMBL1300968	A8B2U2	6.85	364.9 Da LogP 3.20 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`
CHEMBL1362561	A8B2U2	6.85	399.4 Da LogP 2.22 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CC3CC3…`
CHEMBL1379611	A8B2U2	6.85	421.4 Da LogP 3.02 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(c3cccc…`
CHEMBL1383632	A8B2U2	6.85	452.6 Da LogP 4.34 TPSA 86.3	✓ Ro5	Alert	`CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O…`
CHEMBL1413344	A8B2U2	6.85	371.5 Da LogP 3.99 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C1CCC…`
CHEMBL1501444	A8B2U2	6.85	424.5 Da LogP 3.66 TPSA 86.3	✓ Ro5	Alert	`Cc1cc[n+](C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3cccc…`
CHEMBL1501987	A8B2U2	6.85	285.3 Da LogP 1.02 TPSA 106.7	✓ Ro5	✓ Clean	`CCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O`
CHEMBL1612112	A8B2U2	6.85	518.6 Da LogP 4.71 TPSA 111.0	1 viol.	✓ Clean	`C=CCn1c(NS(=O)(=O)c2ccccc2)c(S(=O)(=O)c2ccc(C)c…`
CHEMBL2000517	A8B2U2	6.85	410.5 Da LogP 3.82 TPSA 95.8	✓ Ro5	Alert	`O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2c…`
CHEMBL417727	A8B2U2	6.85	223.2 Da LogP 2.31 TPSA 60.2	✓ Ro5	Alert	`Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2`
CHEMBL51931	A8B2U2	6.85	208.2 Da LogP 2.73 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccccc2-c2ccccc21`
CHEMBL1450700	A8B2U2	6.80	409.5 Da LogP 4.02 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CC3)…`
CHEMBL1488123	A8B2U2	6.80	479.5 Da LogP 2.74 TPSA 108.4	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc…`
CHEMBL580421	A8B2U2	6.80	241.2 Da LogP 2.05 TPSA 66.7	✓ Ro5	Alert	`CC1(C)C(=O)N=C2C1=C(O)C(=O)c1ccccc12`
CHEMBL1349727	A8B2U2	6.75	338.4 Da LogP 4.40 TPSA 51.2	✓ Ro5	Alert	`O=C(C1=C(c2ccccc2)C(=O)c2ccccc2C1=O)c1ccccc1`
CHEMBL1410459	A8B2U2	6.75	501.6 Da LogP 3.98 TPSA 99.2	1 viol.	✓ Clean	`COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)…`
CHEMBL1455727	A8B2U2	6.75	385.4 Da LogP 1.98 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CC3)…`
CHEMBL1482469	A8B2U2	6.75	427.5 Da LogP 3.15 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C3CCCC…`
CHEMBL1576815	A8B2U2	6.75	256.1 Da LogP 0.68 TPSA 58.4	✓ Ro5	✓ Clean	`C[n+]1cccc2c(Br)ccc([O-])c21.O`
CHEMBL3189714	A8B2U2	6.75	408.5 Da LogP 4.43 TPSA 75.6	✓ Ro5	Alert	`Cc1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2ccccc2C1…`
CHEMBL3193835	A8B2U2	6.75	399.2 Da LogP 4.00 TPSA 70.0	✓ Ro5	Alert	`C/N=C1\C(=O)c2ccccc2C(O)=C1N(C(C)=O)c1ccc(Br)cc1`
CHEMBL3196108	A8B2U2	6.75	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
CHEMBL36536	A8B2U2	6.75	355.4 Da LogP 3.47 TPSA 40.2	✓ Ro5	✓ Clean	`COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3`
CHEMBL1358655	A8B2U2	6.70	427.5 Da LogP 3.51 TPSA 72.9	✓ Ro5	✓ Clean	`COCCN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=C1…`
CHEMBL1556891	A8B2U2	6.70	514.6 Da LogP 5.22 TPSA 86.3	2 viol.	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2ccc(CCCc3ccc…`
CHEMBL3190181	A8B2U2	6.70	408.5 Da LogP 4.43 TPSA 75.6	✓ Ro5	Alert	`Cc1cccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=…`
CHEMBL1412077	A8B2U2	6.65	265.3 Da LogP 3.44 TPSA 52.3	✓ Ro5	Alert	`CCOc1ccc2noc3c2c1C(=O)c1ccccc1-3`
CHEMBL1463714	A8B2U2	6.65	486.6 Da LogP 4.64 TPSA 86.3	✓ Ro5	Alert	`O=C1C([N-]S(=O)(=O)c2cccs2)=C([n+]2cccc(Cc3cccc…`
CHEMBL1583199	A8B2U2	6.65	323.4 Da LogP 1.87 TPSA 108.1	✓ Ro5	✓ Clean	`N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12`
CHEMBL1605896	A8B2U2	6.65	419.4 Da LogP 0.17 TPSA 130.4	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(C(CO)C…`
CHEMBL1412043	A8B2U2	6.64	230.2 Da LogP 2.40 TPSA 71.5	✓ Ro5	✓ Clean	`O=C(Nc1ccccc1)Oc1cccnc1O`
CHEMBL1332996	A8B2U2	6.60	437.6 Da LogP 4.80 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(C3CCCC…`
CHEMBL1363175	A8B2U2	6.60	423.5 Da LogP 3.10 TPSA 97.1	✓ Ro5	✓ Clean	`C=CC1=C2C=C(C3CC3)N(CCCCO)C=C2C(=O)C(C)(OC(=O)c…`
CHEMBL1408156	A8B2U2	6.60	524.6 Da LogP 4.93 TPSA 96.7	1 viol.	✓ Clean	`CC(C)OCCCN1C=C2C(=O)C(C)(OC(=O)CCc3ccccc3)C(=O)…`
CHEMBL1411593	A8B2U2	6.60	423.5 Da LogP 4.27 TPSA 63.7	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CC3CC3…`
CHEMBL1432707	A8B2U2	6.60	316.3 Da LogP 0.62 TPSA 85.8	✓ Ro5	Alert	`COC(=O)c1cc(C)nc2c1C(=O)C(=O)C=C2N1CCOCC1`
CHEMBL1445776	A8B2U2	6.60	360.4 Da LogP 2.01 TPSA 77.3	✓ Ro5	Alert	`O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21`
CHEMBL1456371	A8B2U2	6.60	313.8 Da LogP 4.70 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1cccc(Cl)c1)Nc1cccc2cnccc12`
CHEMBL1503359	A8B2U2	6.60	214.2 Da LogP 0.89 TPSA 83.0	✓ Ro5	Alert	`O=C1c2ccccc2C(=O)c2[nH]c(O)nc21`
CHEMBL1527778	A8B2U2	6.60	385.4 Da LogP 2.00 TPSA 90.0	✓ Ro5	✓ Clean	`C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=…`
CHEMBL1579122	A8B2U2	6.60	513.5 Da LogP 3.13 TPSA 133.2	1 viol.	Alert	`CC(=O)Nc1ccc(S(=O)(=O)[N-]C2=C([n+]3ccn(-c4cccc…`
CHEMBL1982305	A8B2U2	6.60	446.5 Da LogP 4.06 TPSA 112.9	✓ Ro5	Alert	`Cc1ccc(S(=O)(=O)/N=C2\C=C(Nc3cccc(C(=O)O)c3)C(=…`
CHEMBL36654	A8B2U2	6.60	279.3 Da LogP 3.17 TPSA 21.7	✓ Ro5	✓ Clean	`CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3`
CHEMBL1558183	A8B2U2	6.59	293.4 Da LogP 3.61 TPSA 44.7	✓ Ro5	Alert	`CCN(CC)c1ccc(N=C2C(=O)Nc3ccccc32)cc1`
CHEMBL1324388	A8B2U2	6.55	359.5 Da LogP 3.71 TPSA 63.7	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CC(C)C`
CHEMBL1330843	A8B2U2	6.55	465.5 Da LogP 3.02 TPSA 99.2	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc…`
CHEMBL1368001	A8B2U2	6.55	458.6 Da LogP 2.55 TPSA 93.2	✓ Ro5	✓ Clean	`CCN(CC)CCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)…`
CHEMBL1402720	A8B2U2	6.55	377.4 Da LogP 1.40 TPSA 104.1	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1C(CO)…`
CHEMBL1471498	A8B2U2	6.55	398.4 Da LogP 3.41 TPSA 110.0	✓ Ro5	✓ Clean	`COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O…`
CHEMBL1498509	A8B2U2	6.55	284.3 Da LogP 4.40 TPSA 34.1	✓ Ro5	Alert	`O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21`
CHEMBL1528757	A8B2U2	6.55	304.2 Da LogP 2.73 TPSA 70.5	✓ Ro5	✓ Clean	`Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F`
CHEMBL1567571	A8B2U2	6.55	355.2 Da LogP 3.87 TPSA 51.2	✓ Ro5	Alert	`CC(=O)C1=C(c2ccc(Br)cc2)C(=O)c2ccccc2C1=O`
CHEMBL1996724	A8B2U2	6.55	451.5 Da LogP 4.08 TPSA 104.7	✓ Ro5	Alert	`CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3cccc…`
CHEMBL2006503	A8B2U2	6.55	442.9 Da LogP 5.08 TPSA 75.6	1 viol.	Alert	`Cc1ccc(Cl)cc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2cccc…`
CHEMBL11417	A8B2U2	6.50	506.5 Da LogP 2.32 TPSA 197.2	2 viol.	Alert	`COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4ccc(OC…`
CHEMBL1307463	A8B2U2	6.50	401.4 Da LogP 4.31 TPSA 97.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2…`
CHEMBL1321873	A8B2U2	6.50	403.5 Da LogP 3.87 TPSA 72.9	✓ Ro5	✓ Clean	`CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CN1CCCOC…`
CHEMBL1333811	A8B2U2	6.50	478.5 Da LogP 4.52 TPSA 87.5	✓ Ro5	✓ Clean	`CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3…`
CHEMBL1352586	A8B2U2	6.50	442.5 Da LogP 3.91 TPSA 149.1	✓ Ro5	✓ Clean	`CCCC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+…`
CHEMBL1364457	A8B2U2	6.50	450.5 Da LogP 2.45 TPSA 102.9	✓ Ro5	✓ Clean	`COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCc3cc…`
CHEMBL1374974	A8B2U2	6.50	474.6 Da LogP 4.50 TPSA 76.6	✓ Ro5	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(CCc3cc…`
CHEMBL1415290	A8B2U2	6.50	403.4 Da LogP 1.46 TPSA 99.2	✓ Ro5	✓ Clean	`COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=…`
CHEMBL1454614	A8B2U2	6.50	243.3 Da LogP 1.13 TPSA 46.6	✓ Ro5	Alert	`O=C1C=C(N2CCOCC2)c2ccccc2C1=O`
CHEMBL1482438	A8B2U2	6.50	470.0 Da LogP 4.24 TPSA 91.2	✓ Ro5	Alert	`CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Cl)cc3)C(=…`
CHEMBL1502410	A8B2U2	6.50	446.5 Da LogP 4.28 TPSA 86.3	✓ Ro5	Alert	`CC(C)(C)c1cc[n+](C2=C([N-]S(=O)(=O)c3ccccc3)C(=…`
CHEMBL1502772	A8B2U2	6.50	457.5 Da LogP 3.82 TPSA 90.0	✓ Ro5	✓ Clean	`COC(=O)CCCC1=CC2=CC(=O)C(C)(OC(=O)c3cccs3)C(=O)…`
CHEMBL1520694	A8B2U2	6.50	514.4 Da LogP 4.35 TPSA 91.2	1 viol.	Alert	`CCCCn1cc[n+](C2=C([N-]S(=O)(=O)c3ccc(Br)cc3)C(=…`
CHEMBL1573197	A8B2U2	6.50	366.4 Da LogP 1.64 TPSA 100.1	✓ Ro5	✓ Clean	`COc1ccc(C(=O)NNC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1`
CHEMBL1711	A8B2U2	6.50	247.7 Da LogP 1.55 TPSA 72.7	✓ Ro5	Alert	`CC(C)NCC(O)c1ccc(O)c(O)c1.Cl`
CHEMBL1864348	A8B2U2	6.50	352.4 Da LogP 2.83 TPSA 76.9	✓ Ro5	Alert	`Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
CHEMBL3195749	A8B2U2	6.50	452.5 Da LogP 3.91 TPSA 101.9	✓ Ro5	Alert	`COC(=O)c1ccccc1NC1=C/C(=N\S(=O)(=O)c2cccs2)c2cc…`
CHEMBL53753	A8B2U2	6.50	330.2 Da LogP 3.57 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1`
CHEMBL602990	A8B2U2	6.50	284.3 Da LogP 2.54 TPSA 73.6	✓ Ro5	Alert	`CCOC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O`
CHEMBL1984884	A8B2U2	6.49	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C/c1c(O)ccc2ccccc12`
CHEMBL1407701	A8B2U2	6.45	425.6 Da LogP 4.51 TPSA 63.7	✓ Ro5	✓ Clean	`CC(C)CN1C=C2C(=O)C(C)(OC(=O)C3CCCC3)C(=O)C=C2C=…`
CHEMBL1411556	A8B2U2	6.45	503.6 Da LogP 4.79 TPSA 82.1	1 viol.	✓ Clean	`CC1(OC(=O)C2CCCC2)C(=O)C=C2C=C(c3ccsc3)N(Cc3ccc…`
CHEMBL1432476	A8B2U2	6.45	212.3 Da LogP 2.40 TPSA 46.3	✓ Ro5	✓ Clean	`CCN1C(=O)c2cccc3c(N)ccc1c23`
CHEMBL1496231	A8B2U2	6.45	352.3 Da LogP 2.39 TPSA 90.7	✓ Ro5	Alert	`COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC`
CHEMBL1525711	A8B2U2	6.45	464.5 Da LogP 4.27 TPSA 87.5	✓ Ro5	✓ Clean	`CC1(OC(=O)CCc2ccccc2)C(=O)C=C2C=C(c3ccc(C#N)cc3…`
CHEMBL1535633	A8B2U2	6.45	441.4 Da LogP 2.68 TPSA 137.3	✓ Ro5	Alert	`CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3[N+…`
CHEMBL1537553	A8B2U2	6.45	307.3 Da LogP 2.29 TPSA 57.6	✓ Ro5	Alert	`O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O`
CHEMBL1541973	A8B2U2	6.45	318.8 Da LogP 2.59 TPSA 49.4	✓ Ro5	Alert	`O=C1C(Cl)=C(NCCN2CCCCC2)C(=O)c2ccccc21`
CHEMBL3199639	A8B2U2	6.45	422.5 Da LogP 4.74 TPSA 75.6	✓ Ro5	Alert	`Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O…`
CHEMBL505670	A8B2U2	6.45	290.3 Da LogP 1.92 TPSA 109.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12`
CHEMBL586031	A8B2U2	6.45	362.4 Da LogP 3.88 TPSA 58.6	✓ Ro5	Alert	`COc1ccccc1NC1=C(N2CCCCC2)C(=O)c2ccccc2C1=O`
CHEMBL600734	A8B2U2	6.45	428.5 Da LogP 4.25 TPSA 66.5	✓ Ro5	Alert	`CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccc…`

Proposed virtual-screening candidates from ZINC. Score = Tanimoto similarity to a known binder (0–1; higher = more similar).

Ligand	Tanimoto	MW · LogP · TPSA	Lipinski	PAINS	SMILES
ZINC13155007	1.000	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(C=NNc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
ZINC13813283	1.000	270.2 Da LogP 0.24 TPSA 97.7	✓ Ro5	✓ Clean	`Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C=O`
ZINC1390358	1.000	364.9 Da LogP 3.20 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`
ZINC1757986	1.000	290.3 Da LogP 1.92 TPSA 109.0	✓ Ro5	✓ Clean	`O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12`
ZINC18008470	1.000	457.2 Da LogP 1.43 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(Br)cc3)C[C@]2(O)C(F)(F)F)n…`
ZINC18056840	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C/c1c(O)ccc2ccccc12`
ZINC18323995	1.000	293.4 Da LogP 3.61 TPSA 44.7	✓ Ro5	Alert	`CCN(CC)c1ccc(/N=C2/C(=O)Nc3ccccc32)cc1`
ZINC204356	1.000	316.4 Da LogP 2.19 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCC1`
ZINC21289032	1.000	330.2 Da LogP 3.57 TPSA 62.7	✓ Ro5	✓ Clean	`CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1`
ZINC228761	1.000	236.3 Da LogP 3.97 TPSA 37.2	✓ Ro5	Alert	`c1coc(C2Nc3cccc4cccc(c34)N2)c1`
ZINC2295296	1.000	458.3 Da LogP 4.01 TPSA 95.7	✓ Ro5	Alert	`CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccc…`
ZINC240941	1.000	245.9 Da LogP 2.52 TPSA 34.1	✓ Ro5	Alert	`O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl`
ZINC254590804	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1N=Cc1c(O)ccc2ccccc12`
ZINC3246073	1.000	323.4 Da LogP 1.87 TPSA 108.1	✓ Ro5	✓ Clean	`N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12`
ZINC368832	1.000	293.2 Da LogP 1.03 TPSA 120.6	✓ Ro5	✓ Clean	`CC(=O)Nc1cc(OC(C)=O)c2nonc2c1OC(C)=O`
ZINC4738149	1.000	366.5 Da LogP 3.13 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1`
ZINC4837433	1.000	375.5 Da LogP 3.21 TPSA 90.7	✓ Ro5	Alert	`CN(C)c1ncnc2c1N=C1CC(C)(C)CC(NCCCC(=O)O)=C1S2`
ZINC4935510	1.000	401.4 Da LogP 4.31 TPSA 97.3	✓ Ro5	✓ Clean	`O=[N+]([O-])c1c(NCc2ccccc2)cc(N2CCc3ccccc3C2)c2…`
ZINC509166	1.000	304.2 Da LogP 2.73 TPSA 70.5	✓ Ro5	✓ Clean	`Nc1cc(N)c(OCC(F)(F)F)cc1OCC(F)(F)F`
ZINC5495321	1.000	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)[C@@H]2CCS(=O)(=O)C2)C(=O)c2ccc…`
ZINC5495323	1.000	362.4 Da LogP 0.53 TPSA 100.6	✓ Ro5	Alert	`CC(=O)NC1=C(N(C)[C@H]2CCS(=O)(=O)C2)C(=O)c2cccc…`
ZINC79737	1.000	225.2 Da LogP -0.59 TPSA 70.0	✓ Ro5	✓ Clean	`CC1=C[C@@]2(O)OCCN(CCO)C2=CC1=O`
ZINC79739	1.000	225.2 Da LogP -0.59 TPSA 70.0	✓ Ro5	✓ Clean	`CC1=C[C@]2(O)OCCN(CCO)C2=CC1=O`
ZINC95920280	1.000	263.3 Da LogP 4.00 TPSA 52.8	✓ Ro5	Alert	`Oc1ccccc1/N=C\c1c(O)ccc2ccccc12`
ZINC13326693	0.977	330.4 Da LogP 2.58 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCCCC1`
ZINC4997193	0.977	394.5 Da LogP 3.91 TPSA 65.9	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1`
ZINC2329680	0.975	369.4 Da LogP 4.00 TPSA 49.3	✓ Ro5	✓ Clean	`Oc1cccc2ccc[n+](C[C@@H](O)Cn3c4ccccc4c4ccccc43)…`
ZINC903341	0.975	369.4 Da LogP 4.00 TPSA 49.3	✓ Ro5	✓ Clean	`Oc1cccc2ccc[n+](C[C@H](O)Cn3c4ccccc4c4ccccc43)c…`
ZINC56652	0.966	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@H](O)c1ccc(O)c(O)c1`
ZINC56653	0.966	211.3 Da LogP 1.13 TPSA 72.7	✓ Ro5	Alert	`CC(C)NC[C@@H](O)c1ccc(O)c(O)c1`
ZINC13326691	0.955	302.3 Da LogP 1.80 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CCC1`
ZINC13326682	0.909	288.3 Da LogP 1.41 TPSA 80.5	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)C1CC1`
ZINC1092781	0.860	430.2 Da LogP 3.23 TPSA 95.7	✓ Ro5	Alert	`COC(=O)C(C(=O)OC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc…`
ZINC6058531	0.839	396.3 Da LogP 0.81 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)n…`
ZINC6058533	0.839	396.3 Da LogP 0.81 TPSA 117.3	✓ Ro5	✓ Clean	`NC1=NN=C(N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)n2…`
ZINC20677639	0.833	389.5 Da LogP 3.30 TPSA 79.7	✓ Ro5	Alert	`COC(=O)CCCNC1=C2Sc3ncnc(N(C)C)c3N=C2CC(C)(C)C1`
ZINC100035877	0.820	476.4 Da LogP 2.31 TPSA 188.0	✓ Ro5	Alert	`COC1=C(N)C(=O)c2nc(-c3nc(C(=O)O)c(C)c(-c4cccc(O…`
ZINC16667398	0.816	398.5 Da LogP 1.60 TPSA 84.3	✓ Ro5	✓ Clean	`COc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1`
ZINC3623226	0.806	262.2 Da LogP -0.33 TPSA 134.6	✓ Ro5	✓ Clean	`CCc1nc2c3no[n+]([O-])c3c3no[n+]([O-])c3c2[nH]1`
ZINC8692041	0.800	424.5 Da LogP 1.83 TPSA 100.6	✓ Ro5	Alert	`CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@@H]…`
ZINC8692042	0.800	424.5 Da LogP 1.83 TPSA 100.6	✓ Ro5	Alert	`CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@H]1…`
ZINC9422251	0.796	301.3 Da LogP 0.25 TPSA 115.9	✓ Ro5	✓ Clean	`COCCCn1c(=O)[nH]c2nc3cc(N)ccc3nc2c1=O`
ZINC3291850	0.791	313.8 Da LogP 4.70 TPSA 37.0	✓ Ro5	✓ Clean	`S=C(Nc1ccc(Cl)cc1)Nc1cccc2cnccc12`
ZINC5093907	0.784	394.5 Da LogP 3.05 TPSA 82.9	✓ Ro5	✓ Clean	`CC(=O)Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)c…`
ZINC1386220	0.783	348.4 Da LogP 2.69 TPSA 90.3	✓ Ro5	✓ Clean	`CC(C)(C)S(=O)(=O)c1cnc2c(-c3ccc(F)cc3)cnn2c1N`
ZINC4124129	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c2no…`
ZINC4124130	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)c2n…`
ZINC4124131	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(O)[C@@H]1CCCC[C@H]1C(=O)Nc1ccc(N2CCOCC2)c2n…`
ZINC4124132	0.780	374.4 Da LogP 1.89 TPSA 117.8	✓ Ro5	✓ Clean	`O=C(Nc1ccc(N2CCOCC2)c2nonc12)[C@H]1CCCC[C@H]1C(…`
ZINC1390409	0.778	322.8 Da LogP 2.04 TPSA 90.3	✓ Ro5	✓ Clean	`CS(=O)(=O)c1cnc2c(-c3ccc(Cl)cc3)cnn2c1N`

PDB and ChEMBL records on this protein are shown in full. ChEMBL records from similar proteins are capped at the top 100 per protein (by pchembl) and ZINC at the top 50 (Tanimoto ≥ 0.5). ADME columns are descriptor-based screening flags, not experimental toxicity results.