Protein profile

KP13_02161

Fructose-bisphosphate aldolase class 2

Genome: KpKP13

Gene: fbaA AHE42733.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GV85

Export view

Amino acids 359

Annotations 8

Features 20

PDB binders 8

Druggability 0.48

Overview

Basic information about this protein and its source genome.

Accession: KP13_02161
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: fbaA AHE42733.1
Status: annotated
Amino acids: 359
Structure source: AlphaFold + ColabFold

4.1.2.13

GO:0008270 Binding to a zinc ion (Zn). GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y. GO:0016832 Catalysis of the cleavage of a C-C bond in a molecule containing a hydroxyl group and a carbonyl group to form two smaller molecules, each being an aldehyde or a ketone. GO:0004332 Catalysis of the reaction: beta-D-fructose 1,6-bisphosphate = D-glyceraldehyde 3-phosphate + dihydroxyacetone phosphate. 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. GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.

Target profile

Computed evidence for target prioritization.

Human off-target: No hit
Human identity (%): 0.0
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 95.543
DEG E-value: 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.49

Selected Druggability evidence

AlphaFold / UniProt model

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 0.48

Structure A0A0H3GV85

Pocket Pocket 1

P2Rank 0.256

Structure A0A0H3GV85

Pocket Pocket 1

ColabFold model

FPocket 0.497 · Pocket 2

P2Rank 0.264 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 201 / 4744 genomes with a hit

Normalized 0.042

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 EC 7 GO

Enzyme Commission (EC)

4.1.2.13

Gene Ontology (GO)

GO:0008270 Binding to a zinc ion (Zn).
GO:0005975 The chemical reactions and pathways involving carbohydrates, any of a group of organic compounds based of the general formula Cx(H2O)y.
GO:0016832 Catalysis of the cleavage of a C-C bond in a molecule containing a hydroxyl group and a carbonyl group to form two smaller molecules, each being an aldehyde or a ketone.
GO:0004332 Catalysis of the reaction: beta-D-fructose 1,6-bisphosphate = D-glyceraldehyde 3-phosphate + dihydroxyacetone phosphate.
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.
GO:0005829 The part of the cytoplasm that does not contain organelles but which does contain other particulate matter, such as protein complexes.
GO:0006094 The formation of glucose from noncarbohydrate precursors, such as pyruvate, amino acids and glycerol.

Sequence Features

Domain/signature hits from InterPro and related databases.

20 records

Show feature table

Start	End	DB	Term	Name
17	355	Pfam	PF01116	Fructose-bisphosphate aldolase class-II
17	355	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
101	112	ProSitePatterns	PS00602	Fructose-bisphosphate aldolase class-II signature 1.
101	112	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
3	358	PANTHER	PTHR30559	FRUCTOSE-BISPHOSPHATE ALDOLASE CLASS 2
3	358	InterPro	IPR006411	Fructose-bisphosphate aldolase, class II, yeast/E. coli subtype
2	359	FunFam	G3DSA:3.20.20.70:FF:000013	Class II fructose-bisphosphate aldolase
14	357	NCBIfam	TIGR00167	ketose-bisphosphate aldolase
14	357	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
4	358	NCBIfam	TIGR01520	class II fructose-bisphosphate aldolase
4	358	InterPro	IPR006411	Fructose-bisphosphate aldolase, class II, yeast/E. coli subtype
4	357	SUPERFAMILY	SSF51569	Aldolase
2	359	Gene3D	G3DSA:3.20.20.70	Aldolase class I
2	359	InterPro	IPR013785	Aldolase-type TIM barrel
15	359	CDD	cd00946	FBP_aldolase_IIA
15	359	InterPro	IPR006411	Fructose-bisphosphate aldolase, class II, yeast/E. coli subtype
13	359	PIRSF	PIRSF001359	F_bP_aldolase_II
13	359	InterPro	IPR000771	Fructose-bisphosphate aldolase, class-II
172	183	ProSitePatterns	PS00806	Fructose-bisphosphate aldolase class-II signature 2.
172	183	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

0 + 2

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

Entry	Method	Resolution	Chain	Coverage	Links	Status
AlphaFold AF_A0A0H3GV85	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_02161	ColabFold	—	—	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
1				0.48

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	3.92	0.155
2	2.95	0.095
3	2.22	0.054
4	1.86	0.036
5	1.78	0.033

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
2				0.497
1				0.275

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	3.86	0.151
2	2.23	0.055
3	2.11	0.048
4	1.95	0.041
5	1.12	0.008

Ligand evidence

Ligands grouped by evidence source. PDB ligands keep the source crystal visible, and loaded crystals can be opened directly in the structure viewer.

120 records

Highest-confidence structural evidence: ligands co-crystallized with this exact protein. If the source PDB is loaded in TPW, use Open crystal to inspect it in the structure viewer.

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

Structural evidence inferred from similar proteins. The source crystal indicates where the ligand was observed; the UniProt column identifies the homologous protein carrying that ligand.

Ligand	Source crystal	UniProt (homolog)	MW · LogP · TPSA	Lipinski	PAINS	SMILES
13P	5VJD	P0AB71	170.1 Da LogP -1.34 TPSA 104.1	✓ Ro5	✓ Clean	`C(C(=O)COP(=O)(O)O)O`
2FP	3ELF	P9WQA3	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(…`
8HC	4LV4	P9WQA3	189.2 Da LogP 1.64 TPSA 70.4	✓ Ro5	✓ Clean	`c1cc2ccc(nc2c(c1)O)C(=O)O`
FLC	4TO8	W8TRN9	189.1 Da LogP -5.25 TPSA 140.6	✓ Ro5	✓ Clean	`C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O`
G3P	3EKZ	P9WQA3	172.1 Da LogP -1.55 TPSA 107.2	✓ Ro5	✓ Clean	`C([C@H](COP(=O)(O)O)O)O`
GOS	5VJE	P0AB71	342.1 Da LogP -3.35 TPSA 214.4	1 viol.	✓ Clean	`C([C@H]([C@H]([C@@H]([C@H](COP(=O)(O)O)O)O)O)O)…`
MLT	7NCC	Q6TV43	134.1 Da LogP -1.09 TPSA 94.8	✓ Ro5	✓ Clean	`C([C@H](C(=O)O)O)C(=O)O`
NH4	1DOS	P0AB71	18.0 Da LogP 0.38 TPSA 36.5	✓ Ro5	✓ Clean	`[NH4+]`

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
PGH	P0AB71	8.00	171.0 Da LogP -1.40 TPSA 116.1	✓ Ro5	✓ Clean	`C(C(=O)NO)OP(=O)(O)O`
TD4	A0A380PJR2	7.44	323.1 Da LogP -0.80 TPSA 174.1	✓ Ro5	✓ Clean	`C(CCOP(=O)(O)O)CN(C(=O)COP(=O)(O)O)O`
CHEMBL1982521	P9WQA3	6.70	407.5 Da LogP 4.41 TPSA 80.8	✓ Ro5	✓ Clean	`N#CCC(=O)N/N=C/c1ccc(N2N=C(c3ccccc3)CC2c2ccccc2…`
PH4	Q9URB4	6.70	309.1 Da LogP -1.19 TPSA 174.1	✓ Ro5	✓ Clean	`C(CN(C(=O)COP(=O)(O)O)O)COP(=O)(O)O`
CHEMBL1464738	P9WQA3	6.67	429.5 Da LogP 3.86 TPSA 101.2	✓ Ro5	✓ Clean	`C=CCNc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2…`
CHEMBL1278086	Q9URB4	6.56	341.3 Da LogP 1.22 TPSA 133.6	✓ Ro5	✓ Clean	`CCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O`
CHEMBL1236227	Q9URB4	6.53	243.2 Da LogP -0.91 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(COP(=O)(O)O)N(O)CCCCO`
CHEMBL1276292	Q9URB4	6.40	229.1 Da LogP -1.30 TPSA 127.5	✓ Ro5	✓ Clean	`O=C(COP(=O)(O)O)N(O)CCCO`
CHEMBL1429930	P9WQA3	6.33	389.9 Da LogP 5.33 TPSA 46.4	1 viol.	✓ Clean	`Cc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccn2c1CCc1ccncc1`
CHEMBL1709293	P9WQA3	6.33	419.5 Da LogP 3.61 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4…`
CHEMBL1608811	P9WQA3	6.32	421.5 Da LogP 3.07 TPSA 92.9	✓ Ro5	✓ Clean	`CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1…`
CHEMBL1330204	P9WQA3	6.29	238.3 Da LogP 3.69 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1`
CHEMBL1982831	P9WQA3	6.25	393.5 Da LogP 3.89 TPSA 54.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(-c2ccnc3c2CC(C)(C(=O)NCc2cccs2)O3)cc1`
CHEMBL1417696	P9WQA3	6.24	373.4 Da LogP 2.79 TPSA 94.1	✓ Ro5	✓ Clean	`CCCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc…`
CHEMBL1417974	P9WQA3	6.23	224.3 Da LogP 3.39 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1ccc2nc(-c3cccc(N)c3)oc2c1`
CHEMBL1876674	P9WQA3	6.18	252.3 Da LogP 2.68 TPSA 56.7	✓ Ro5	✓ Clean	`Cc1nc2c(cc1N)nc(C)n2Cc1ccccc1`
CHEMBL1566050	P9WQA3	6.17	424.5 Da LogP 1.94 TPSA 146.0	✓ Ro5	✓ Clean	`CCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccc…`
CHEMBL2131581	P9WQA3	6.17	467.5 Da LogP 3.39 TPSA 115.7	✓ Ro5	✓ Clean	`COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C(…`
CHEMBL1471458	P9WQA3	6.14	254.3 Da LogP 2.40 TPSA 66.0	✓ Ro5	✓ Clean	`CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1`
CHEMBL2356597	P9WQA3	6.14	433.5 Da LogP 4.16 TPSA 72.9	✓ Ro5	✓ Clean	`COc1ccc(NC(=O)C2(C)Cc3c(-c4ccc(N(C)C)cc4)ccnc3O…`
CHEMBL1403575	P9WQA3	6.11	418.5 Da LogP 3.18 TPSA 102.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1`
CHEMBL1278173	Q9URB4	6.10	425.5 Da LogP 3.56 TPSA 133.6	✓ Ro5	✓ Clean	`CCCCCCCCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O`
CHEMBL1468728	P9WQA3	6.10	404.5 Da LogP 4.94 TPSA 60.5	✓ Ro5	✓ Clean	`COc1ccc(-c2cc(C(=O)NCC3CCCO3)c3cc(C(C)C)ccc3n2)…`
CHEMBL1409396	P9WQA3	6.08	330.8 Da LogP 4.17 TPSA 64.7	✓ Ro5	✓ Clean	`Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C`
CHEMBL1305695	P9WQA3	6.07	371.9 Da LogP 3.08 TPSA 80.9	✓ Ro5	✓ Clean	`CCOC(=O)c1oc2cccc(OCC(O)CNC(C)C)c2c1C.Cl`
CHEMBL1416316	P9WQA3	6.07	538.0 Da LogP 7.88 TPSA 66.6	2 viol.	✓ Clean	`Cc1ccc2nc(-c3ccc(-c4cccc(Cl)c4)cc3)c(NCc3ccccc3…`
CHEMBL1534514	P9WQA3	6.07	350.4 Da LogP 3.60 TPSA 56.3	✓ Ro5	✓ Clean	`N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1`
CHEMBL1550806	P9WQA3	6.05	238.3 Da LogP 2.62 TPSA 56.7	✓ Ro5	✓ Clean	`Cc1ccc(-n2nc3ccc(N)cc3n2)cc1C`
CHEMBL1322235	P9WQA3	6.04	397.4 Da LogP 1.87 TPSA 137.1	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)…`
CHEMBL1548989	P9WQA3	6.04	279.3 Da LogP 4.02 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1`
CHEMBL1573047	P9WQA3	6.04	433.5 Da LogP 6.23 TPSA 43.6	1 viol.	✓ Clean	`OCc1ccc2c(c1)c(-c1ccc3c(c1)OCCO3)c(-c1ccccc1)n2…`
CHEMBL1605711	P9WQA3	6.04	393.5 Da LogP 4.08 TPSA 58.8	✓ Ro5	✓ Clean	`COc1ccc2cc3cc(C(=O)N4CCN(C5CCCCC5)CC4)oc3nc2c1`
CHEMBL611941	P9WQA3	6.04	252.3 Da LogP 3.31 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1`
CHEMBL1366544	P9WQA3	6.01	410.5 Da LogP 0.63 TPSA 142.7	✓ Ro5	✓ Clean	`CCNC(=O)NC(=O)COC(=O)c1ccccc1SCC(=O)NC(=O)NCC`
CHEMBL1460744	P9WQA3	6.01	306.3 Da LogP 2.69 TPSA 73.1	✓ Ro5	✓ Clean	`COc1ccc2nc3c(O)n(Cc4ccncc4)cnc-3c2c1`
CHEMBL1300133	P9WQA3	—	467.7 Da LogP 4.35 TPSA 77.6	✓ Ro5	✓ Clean	`CCN(CC)CCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCC(C)CC3)cc…`
CHEMBL1331202	P9WQA3	—	348.2 Da LogP 4.73 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1`
CHEMBL1346018	P9WQA3	—	513.6 Da LogP 3.19 TPSA 140.6	1 viol.	✓ Clean	`Cc1ccc(C)c(N(C(=O)c2snc(C(N)=O)c2N)C(C(=O)NCC2C…`
CHEMBL1364365	P9WQA3	—	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CCC1OC2(C)OC(=N)C1(C#N)C(C#N)(C#N)C2c1ccccc1`
CHEMBL1389755	P9WQA3	—	302.4 Da LogP 4.94 TPSA 28.7	✓ Ro5	✓ Clean	`Cc1ccc(C2CC(c3ccccc3)=NN2c2ccccc2)o1`
CHEMBL1391949	P9WQA3	—	487.6 Da LogP 4.22 TPSA 61.4	✓ Ro5	✓ Clean	`CN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F…`
CHEMBL1419606	P9WQA3	—	322.4 Da LogP 2.23 TPSA 90.0	✓ Ro5	✓ Clean	`Cc1ccccc1NC(=O)Cn1c(C)nc2ccc(N)cc2c1=O`
CHEMBL1431182	P9WQA3	—	317.4 Da LogP 1.72 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NN1C(=O)c2ccccc2NC1c1ccccc1`
CHEMBL1431253	P9WQA3	—	318.8 Da LogP 4.13 TPSA 32.3	✓ Ro5	✓ Clean	`CN1CCSc2ccc(C(=O)Nc3ccc(Cl)cc3)cc21`
CHEMBL1431614	P9WQA3	—	397.4 Da LogP 3.34 TPSA 93.9	✓ Ro5	✓ Clean	`CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1`
CHEMBL1452334	P9WQA3	—	448.5 Da LogP 2.60 TPSA 76.4	✓ Ro5	✓ Clean	`O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)O…`
CHEMBL1459393	P9WQA3	—	249.3 Da LogP 3.47 TPSA 43.8	✓ Ro5	✓ Clean	`C=CCn1c(-c2ccc(N)cc2)nc2ccccc21`
CHEMBL1468514	P9WQA3	—	213.2 Da LogP 2.61 TPSA 43.3	✓ Ro5	✓ Clean	`Cc1ccn2cc(-c3cnoc3C)nc2c1`
CHEMBL1492872	P9WQA3	—	407.5 Da LogP 2.56 TPSA 95.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1ccc…`
CHEMBL1517767	P9WQA3	—	497.6 Da LogP 3.77 TPSA 100.0	✓ Ro5	✓ Clean	`COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)…`
CHEMBL1530673	P9WQA3	—	309.4 Da LogP 4.37 TPSA 49.6	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1`
CHEMBL1566758	P9WQA3	—	377.4 Da LogP 1.73 TPSA 97.0	✓ Ro5	✓ Clean	`COc1ccc(C2Nc3ccccc3C(=O)N2NS(C)(=O)=O)c(OC)c1`
CHEMBL1595595	P9WQA3	—	290.3 Da LogP 2.40 TPSA 68.9	✓ Ro5	✓ Clean	`CCO[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@H]1O`
CHEMBL1608557	P9WQA3	—	261.3 Da LogP 1.53 TPSA 82.5	✓ Ro5	✓ Clean	`CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O`
CHEMBL1895454	P9WQA3	—	245.3 Da LogP 2.78 TPSA 50.4	✓ Ro5	✓ Clean	`Cc1nc2cc(-c3cccs3)nn2c(O)c1C`
CHEMBL2144387	P9WQA3	—	322.3 Da LogP 3.79 TPSA 76.7	✓ Ro5	✓ Clean	`CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccccc21`
CHEMBL303846	P9WQA3	—	228.2 Da LogP 2.98 TPSA 39.4	✓ Ro5	✓ Clean	`CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1`
CHEMBL3207326	P9WQA3	—	328.4 Da LogP 4.19 TPSA 63.3	✓ Ro5	Alert	`Cc1nn(-c2ccccc2)c(O)c1/C=N/c1cnc2ccccc2c1`
CHEMBL3210814	P9WQA3	—	230.3 Da LogP 1.12 TPSA 68.5	✓ Ro5	✓ Clean	`CN(C)c1ccc(/C=N\NC(=O)CC#N)cc1`
CHEMBL3211355	P9WQA3	—	247.3 Da LogP 4.30 TPSA 32.6	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N/c1cccc2ccccc12`
CHEMBL443510	P9WQA3	—	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1`
FCN	P0AB71	—	138.1 Da LogP -0.09 TPSA 70.1	✓ Ro5	✓ Clean	`C[C@H]1[C@H](O1)P(=O)(O)O`

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
ZINC100559625	1.000	419.5 Da LogP 3.61 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCCC4…`
ZINC100612992	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)…`
ZINC100612998	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[…`
ZINC100680786	1.000	433.6 Da LogP 4.00 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C4CCCCC…`
ZINC100816021	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C@…`
ZINC100816023	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@@H]1O[C@]2(C)OC(=N)[C@]1(C#N)C(C#N)(C#N)[C…`
ZINC100895271	1.000	419.5 Da LogP 3.61 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)NC4CCCCC4)c(=N)n(C4CCCC4…`
ZINC102687500	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)…`
ZINC102687502	1.000	320.4 Da LogP 2.85 TPSA 113.7	✓ Ro5	Alert	`CC[C@H]1O[C@@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[…`
ZINC122977	1.000	238.3 Da LogP 3.69 TPSA 52.0	✓ Ro5	✓ Clean	`Cc1cc(C)c2oc(-c3cccc(N)c3)nc2c1`
ZINC123082	1.000	254.3 Da LogP 2.40 TPSA 66.0	✓ Ro5	✓ Clean	`CCOc1ccc(-n2nc3ccc(N)cc3n2)cc1`
ZINC12501520	1.000	458.5 Da LogP -0.88 TPSA 123.5	1 viol.	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC13592615	1.000	467.5 Da LogP 3.39 TPSA 115.7	✓ Ro5	✓ Clean	`COc1cccc(/C=C/c2nc(S(=O)(=O)c3ccccc3)c(N3CCC(C(…`
ZINC13634514	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C/c1nccc2c1[nH]c1ccccc12)\c1ccccc1`
ZINC1403521	1.000	213.2 Da LogP 2.61 TPSA 43.3	✓ Ro5	✓ Clean	`Cc1ccn2cc(-c3cnoc3C)nc2c1`
ZINC1441646	1.000	317.4 Da LogP 1.72 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NN1C(=O)c2ccccc2N[C@@H]1c1ccccc1`
ZINC1441647	1.000	317.4 Da LogP 1.72 TPSA 78.5	✓ Ro5	✓ Clean	`CS(=O)(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1`
ZINC15016798	1.000	252.3 Da LogP 3.31 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C2\Oc3ccccc3C2=O)cc1`
ZINC1566233	1.000	322.3 Da LogP 3.79 TPSA 76.7	✓ Ro5	✓ Clean	`CC1(C)Oc2cc3oc(C(=O)O)cc(=O)c3cc2-c2ccccc21`
ZINC1685092	1.000	330.8 Da LogP 4.17 TPSA 64.7	✓ Ro5	✓ Clean	`Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C`
ZINC20151772	1.000	448.5 Da LogP 2.60 TPSA 76.4	✓ Ro5	✓ Clean	`O=C(c1cc2c(=O)n3ccccc3nc2s1)N1CCN(Cc2ccc3c(c2)O…`
ZINC203382	1.000	249.3 Da LogP 3.47 TPSA 43.8	✓ Ro5	✓ Clean	`C=CCn1c(-c2ccc(N)cc2)nc2ccccc21`
ZINC205004	1.000	348.2 Da LogP 4.73 TPSA 50.2	✓ Ro5	✓ Clean	`Cc1ccc(-c2cc(C(=O)O)c3cc(Br)ccc3n2)s1`
ZINC2101677	1.000	397.4 Da LogP 1.87 TPSA 137.1	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)…`
ZINC2291595	1.000	418.5 Da LogP 3.18 TPSA 102.2	✓ Ro5	✓ Clean	`Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1`
ZINC2403517	1.000	424.5 Da LogP 1.94 TPSA 146.0	✓ Ro5	✓ Clean	`CCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccc…`
ZINC338304	1.000	228.2 Da LogP 2.98 TPSA 39.4	✓ Ro5	✓ Clean	`CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1`
ZINC34847925	1.000	421.5 Da LogP 3.07 TPSA 92.9	✓ Ro5	✓ Clean	`CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCc2ccccc2C1…`
ZINC3874716	1.000	414.5 Da LogP -0.90 TPSA 114.3	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC39959504	1.000	252.3 Da LogP 3.31 TPSA 35.5	✓ Ro5	✓ Clean	`COc1ccc(/C=C2/Oc3ccccc3C2=O)cc1`
ZINC4036191	1.000	407.5 Da LogP 2.56 TPSA 95.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c…`
ZINC4036192	1.000	407.5 Da LogP 2.56 TPSA 95.9	✓ Ro5	✓ Clean	`CCS(=O)(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1…`
ZINC4283769	1.000	238.3 Da LogP -0.96 TPSA 77.4	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCO`
ZINC4521548	1.000	282.3 Da LogP -0.95 TPSA 86.6	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCO`
ZINC464458	1.000	261.3 Da LogP 1.53 TPSA 82.5	✓ Ro5	✓ Clean	`CCc1c(C)c2ccc(OCC(N)=O)cc2oc1=O`
ZINC49557473	1.000	279.3 Da LogP 4.02 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1ccc(-c2cnc(-c3ccccc3C(=O)O)o2)cc1`
ZINC5178829	1.000	326.4 Da LogP -0.93 TPSA 95.8	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCO`
ZINC5178830	1.000	370.4 Da LogP -0.91 TPSA 105.1	✓ Ro5	✓ Clean	`OCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC54061436	1.000	350.4 Da LogP 3.60 TPSA 56.3	✓ Ro5	✓ Clean	`N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1`
ZINC545875	1.000	309.4 Da LogP 4.37 TPSA 49.6	✓ Ro5	✓ Clean	`N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1`
ZINC8628728	1.000	270.3 Da LogP 4.89 TPSA 28.7	✓ Ro5	✓ Clean	`C(=C\c1nccc2c1[nH]c1ccccc12)\c1ccccc1`
ZINC95919529	1.000	247.3 Da LogP 4.30 TPSA 32.6	✓ Ro5	✓ Clean	`Oc1ccccc1/C=N/c1cccc2ccccc12`
ZINC100627872	0.982	405.5 Da LogP 3.22 TPSA 92.3	✓ Ro5	✓ Clean	`Cc1cccn2c(=O)c3cc(C(=O)NC4CCCC4)c(=N)n(C4CCCC4)…`
ZINC4008294	0.980	335.4 Da LogP 2.66 TPSA 80.9	✓ Ro5	✓ Clean	`CCOC(=O)c1oc2cccc(OC[C@H](O)CNC(C)C)c2c1C`
ZINC4008295	0.980	335.4 Da LogP 2.66 TPSA 80.9	✓ Ro5	✓ Clean	`CCOC(=O)c1oc2cccc(OC[C@@H](O)CNC(C)C)c2c1C`
ZINC2638087	0.897	359.4 Da LogP 2.40 TPSA 94.1	✓ Ro5	✓ Clean	`CCCn1c(=O)[nH]c(=O)c2c(C(=O)OCC)cc(-c3cccs3)nc21`
ZINC9057778	0.887	438.5 Da LogP 2.33 TPSA 146.0	✓ Ro5	✓ Clean	`CCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3cc…`
ZINC2400582	0.870	452.5 Da LogP 2.72 TPSA 146.0	✓ Ro5	✓ Clean	`CCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3c…`
ZINC2102702	0.865	381.4 Da LogP 2.16 TPSA 116.8	✓ Ro5	✓ Clean	`Cc1c(O)ccc2c(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc(…`
ZINC19891456	0.864	420.5 Da LogP 2.02 TPSA 111.4	✓ Ro5	✓ Clean	`Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1`

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.