Protein profile

KP13_03899

Gamma-glutamyl-gamma-aminobutyraldehyde dehydrogenase

Genome: KpKP13

Gene: puuC AHE45355.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GL64

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Amino acids 496

Annotations 3

Features 16

PDB binders 10

Druggability 0.507

Overview

Basic information about this protein and its source genome.

Accession: KP13_03899
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: puuC AHE45355.1
Status: annotated
Amino acids: 496
Structure source: AlphaFold + ColabFold

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced. GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP. GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 54.348
Human E-value: 1.09e-07
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 42.05
DEG E-value: 1.31e-138
Localization: Cytoplasmic
ColabFold pLDDT: 97.37

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 0.507

Structure A0A0H3GL64

Pocket Pocket 2

P2Rank 0.898

Structure A0A0H3GL64

Pocket Pocket 1

ColabFold model

FPocket 0.595 · Pocket 15

P2Rank 0.924 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 70 / 4744 genomes with a hit

Normalized 0.015

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

3 GO

Gene Ontology (GO)

GO:0016491 Catalysis of an oxidation-reduction (redox) reaction, a reversible chemical reaction in which the oxidation state of an atom or atoms within a molecule is altered. One substrate acts as a hydrogen or electron donor and becomes oxidized, while the other acts as hydrogen or electron acceptor and becomes reduced.
GO:0016620 Catalysis of an oxidation-reduction (redox) reaction in which an aldehyde or ketone (oxo) group acts as a hydrogen or electron donor and reduces NAD or NADP.
GO:0004030 Catalysis of the reaction: an aldehyde + NAD(P)+ + H2O = an acid + NAD(P)H + H+.

Sequence Features

Domain/signature hits from InterPro and related databases.

16 records

Show feature table

Start	End	DB	Term	Name
24	489	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
24	489	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
271	459	FunFam	G3DSA:3.40.309.10:FF:000012	Betaine aldehyde dehydrogenase
10	492	SUPERFAMILY	SSF53720	ALDH-like
10	492	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
296	307	ProSitePatterns	PS00070	Aldehyde dehydrogenases cysteine active site.
296	307	InterPro	IPR016160	Aldehyde dehydrogenase, cysteine active site
34	490	Pfam	PF00171	Aldehyde dehydrogenase family
34	490	InterPro	IPR015590	Aldehyde dehydrogenase domain
37	492	CDD	cd07112	ALDH_GABALDH-PuuC
20	491	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
267	274	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
267	274	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
271	459	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
271	459	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
33	278	FunFam	G3DSA:3.40.605.10:FF:000001	Aldehyde dehydrogenase 1

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...

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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_A0A0H3GL64	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03899	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
2				0.507
6				0.007
10				0.007
3				0.001

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	29.61	0.898
2	22.99	0.834
3	5.23	0.2
4	4.64	0.166
5	1.37	0.014

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
15				0.595

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	23.47	0.889
2	18.0	0.813
3	2.28	0.057
4	1.92	0.039
5	1.85	0.036

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.

160 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
2NO	4FQF	P05091	46.0 Da LogP 0.10 TPSA 49.3	✓ Ro5	✓ Clean	`N(=O)[O]`
3AK	4KWF	P05091	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`c1ccc(cc1)CN2c3ccccc3C(=O)C2=O`
6ZE	5L13	P05091	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
BTB	4FR8	P05091	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`C(CO)N(CCO)C(CO)(CO)CO`
BXB	3INJ	P05091	324.2 Da LogP 3.65 TPSA 47.6	✓ Ro5	✓ Clean	`c1cc(c(c(c1)Cl)C(=O)NCc2ccc3c(c2)OCO3)Cl`
CRD	1O01	P05091	70.1 Da LogP 0.76 TPSA 17.1	✓ Ro5	✓ Clean	`C\C=C\C=O`
I3E	3SZ9	P05091	162.2 Da LogP 2.84 TPSA 17.1	✓ Ro5	✓ Clean	`CCc1ccc(cc1)C(=O)CC`
IAC	5IUW	Q88BC5	175.2 Da LogP 1.79 TPSA 53.1	✓ Ro5	✓ Clean	`c1ccc2c(c1)c(c[nH]2)CC(=O)O`
TNG	4FR8	P05091	227.1 Da LogP -1.02 TPSA 157.1	✓ Ro5	✓ Clean	`C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]`
TOE	6B4R	Q9HTP2	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`

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
CHEMBL3660752	P05091	8.64	591.7 Da LogP 4.04 TPSA 126.2	1 viol.	✓ Clean	`CN(C(=O)OC(C)(C)C)C1(C(=O)N2CC(C#Cc3ccc4c(=O)c(…`
CHEMBL113123	P05091	8.52	438.5 Da LogP 6.14 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2…`
CHEMBL112696	P05091	8.40	424.5 Da LogP 5.75 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660748	P05091	8.40	476.6 Da LogP 3.44 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CCC5)…`
CHEMBL3660728	P05091	8.30	462.5 Da LogP 3.05 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5)C…`
CHEMBL3660742	P05091	8.30	506.6 Da LogP 2.80 TPSA 116.9	1 viol.	✓ Clean	`CC1(O)CC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)…`
CHEMBL3660747	P05091	8.30	498.5 Da LogP 3.30 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC5(F…`
CHEMBL3660751	P05091	8.30	577.7 Da LogP 3.70 TPSA 135.0	1 viol.	✓ Clean	`CC(C)(C)OC(=O)NC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5…`
CHEMBL3660739	P05091	8.22	512.5 Da LogP 3.69 TPSA 96.7	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)C5CC(F)…`
CHEMBL3660744	P05091	8.22	492.6 Da LogP 2.68 TPSA 105.9	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…`
CHEMBL3660749	P05091	8.22	476.6 Da LogP 3.44 TPSA 96.7	✓ Ro5	✓ Clean	`CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=…`
CHEMBL3660730	P05091	8.19	490.6 Da LogP 3.83 TPSA 96.7	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCN(C(=O)C5CC5)…`
CHEMBL3660732	P05091	8.15	447.5 Da LogP 4.01 TPSA 94.2	✓ Ro5	✓ Clean	`CC(C)n1cncc1C#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)…`
CHEMBL3660738	P05091	8.10	480.5 Da LogP 2.68 TPSA 105.9	✓ Ro5	✓ Clean	`COCCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=…`
CHEMBL112007	P05091	8.05	382.4 Da LogP 4.58 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL113640	P05091	8.05	368.4 Da LogP 4.19 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660726	P05091	8.05	494.6 Da LogP 4.05 TPSA 105.9	✓ Ro5	✓ Clean	`CC(C)(C)OC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)…`
CHEMBL3660727	P05091	8.05	432.5 Da LogP 2.92 TPSA 109.2	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cc[nH]c(=O)c4)c…`
CHEMBL3660735	P05091	8.05	506.6 Da LogP 4.19 TPSA 105.9	1 viol.	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)OC5CCCC…`
CHEMBL3660731	P05091	7.82	433.5 Da LogP 3.27 TPSA 94.2	✓ Ro5	✓ Clean	`Cc1ncc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…`
CHEMBL3660741	P05091	7.82	452.5 Da LogP 1.63 TPSA 116.9	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CN(C(=O)CO)C4)c…`
CHEMBL3660745	P05091	7.82	466.5 Da LogP 2.02 TPSA 116.9	✓ Ro5	✓ Clean	`CC(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)…`
CHEMBL3660743	P05091	7.80	480.5 Da LogP 2.41 TPSA 116.9	✓ Ro5	✓ Clean	`CC(C)(O)C(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(…`
CHEMBL3660722	P05091	7.68	416.5 Da LogP 3.63 TPSA 89.3	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cccnc4)ccc3c2=O…`
CHEMBL3667538	P05091	7.64	352.8 Da LogP 3.93 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cccc(Cl)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1`
CHEMBL3667541	P05091	7.64	374.8 Da LogP 3.90 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)ccc(F)c1…`
CHEMBL3667547	P05091	7.60	391.2 Da LogP 4.42 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc(=O)[nH]cc2F)cc1)c1c(Cl)cccc1Cl`
CHEMBL3660746	P05091	7.46	519.6 Da LogP 2.98 TPSA 99.9	1 viol.	✓ Clean	`CN1CCC(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=…`
CHEMBL4072941	P05091	7.46	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
CHEMBL114083	P05091	7.40	386.4 Da LogP 2.57 TPSA 98.4	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCOCCOCCO)ccc12`
CHEMBL114397	P05091	7.40	396.4 Da LogP 4.97 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL115092	P05091	7.40	282.3 Da LogP 3.56 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL486422	P05091	7.40	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
CHEMBL3660736	P05091	7.37	423.5 Da LogP 3.61 TPSA 85.6	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCOCC4)ccc3c2=O…`
CHEMBL3660716	P05091	7.33	383.4 Da LogP 2.83 TPSA 85.6	✓ Ro5	✓ Clean	`COCC#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1`
CHEMBL3128207	P05091	7.30	330.2 Da LogP 3.22 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21`
CHEMBL3660712	P05091	7.24	379.4 Da LogP 3.59 TPSA 76.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CC4)ccc3c2=O)cc1`
CHEMBL3660721	P05091	7.24	417.4 Da LogP 3.02 TPSA 102.2	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4cncnc4)ccc3c2=O…`
CHEMBL3667535	P05091	7.20	447.3 Da LogP 4.30 TPSA 80.4	✓ Ro5	✓ Clean	`COCCOc1cc(Cl)c(C(=O)NCc2ccc(-c3cc[nH]c(=O)c3)cc…`
CHEMBL3660740	P05091	7.19	493.6 Da LogP 2.59 TPSA 99.9	✓ Ro5	✓ Clean	`CN(C)CCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=…`
CHEMBL1349972	P05091	7.17	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL4090473	P05091	7.17	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
CHEMBL113113	P05091	7.16	298.3 Da LogP 2.54 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCO)ccc12`
CHEMBL115109	P05091	7.10	296.3 Da LogP 3.95 TPSA 59.7	✓ Ro5	✓ Clean	`CC(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660725	P05091	7.07	522.6 Da LogP 4.83 TPSA 105.9	1 viol.	✓ Clean	`CC(C)(C)OC(=O)N1CCC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C…`
CHEMBL3660719	P05091	7.05	416.5 Da LogP 3.63 TPSA 89.3	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccn4)ccc3c2=O…`
CHEMBL3660723	P05091	7.02	409.5 Da LogP 3.36 TPSA 85.6	✓ Ro5	✓ Clean	`COCC#Cc1ccc2c(=O)c(-c3ccc(NS(=O)(=O)C4CC4)cc3)c…`
CHEMBL3660733	P05091	7.02	419.5 Da LogP 2.96 TPSA 94.2	✓ Ro5	✓ Clean	`Cn1cnc(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)c…`
CHEMBL109641	P05091	7.00	353.4 Da LogP 4.06 TPSA 85.7	✓ Ro5	✓ Clean	`NCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL113586	P05091	7.00	354.4 Da LogP 3.80 TPSA 97.0	✓ Ro5	✓ Clean	`O=C(O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL132065	P05091	7.00	328.3 Da LogP 1.90 TPSA 100.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCC(O)CO)ccc12`
CHEMBL3128203	P05091	7.00	297.7 Da LogP 3.58 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21`
CHEMBL3667536	P05091	6.99	373.2 Da LogP 4.28 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(Cl)cccc1Cl`
CHEMBL3915386	P05091	6.96	450.6 Da LogP 3.02 TPSA 79.6	✓ Ro5	✓ Clean	`CC(C)CN1CC(C#Cc2ccc3c(=O)c(-c4ccc(CN[SH](=O)=O)…`
CHEMBL113058	P05091	6.92	354.4 Da LogP 4.10 TPSA 79.9	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCO)ccc12`
CHEMBL262662	P05091	6.89	452.5 Da LogP 6.53 TPSA 97.0	1 viol.	✓ Clean	`O=C(O)CCCCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc…`
CHEMBL326803	P05091	6.89	340.3 Da LogP 3.11 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)COc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL109649	P05091	6.82	336.4 Da LogP 4.90 TPSA 59.7	✓ Ro5	✓ Clean	`C=CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL111984	P05091	6.82	276.8 Da LogP 3.79 TPSA 26.3	✓ Ro5	✓ Clean	`CC1=C(c2ccccc2)C(=O)OC2CC(Cl)CCC12`
CHEMBL4078971	P05091	6.82	264.3 Da LogP 4.31 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4ccccc4c3cc2c1C`
CHEMBL4081886	P05091	6.82	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O`
CHEMBL3660724	P05091	6.81	423.5 Da LogP 3.49 TPSA 96.6	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4(O)CCCC4)ccc3c2…`
CHEMBL449188	P13601	6.80	686.6 Da LogP -0.01 TPSA 262.7	3 viol.	Alert	`O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](CO)…`
CHEMBL3667539	P05091	6.78	332.4 Da LogP 3.59 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cccc(C)c1C(=O)NCc1ccc(-c2cc[nH]c(=O)c2)cc1`
CHEMBL3667548	P05091	6.78	483.2 Da LogP 3.82 TPSA 117.9	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2ccn(COP(=O)(O)O)c(=O)c2)cc1)c1c(…`
CHEMBL3660729	P05091	6.76	422.5 Da LogP 3.18 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CCNCC4)ccc3c2=O…`
CHEMBL112165	P05091	6.75	294.3 Da LogP 3.73 TPSA 59.7	✓ Ro5	✓ Clean	`C=CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3667537	P05091	6.67	356.8 Da LogP 3.76 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1cccc(F)c1Cl`
CW2	P05091	6.64	366.1 Da LogP 3.17 TPSA 58.2	✓ Ro5	✓ Clean	`C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl`
CHEMBL112865	P05091	6.62	382.4 Da LogP 4.28 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)CCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL109868	P05091	6.60	325.4 Da LogP 3.28 TPSA 85.7	✓ Ro5	✓ Clean	`NCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL115314	P05091	6.58	375.2 Da LogP 4.33 TPSA 59.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCBr)ccc12`
CHEMBL3660734	P05091	6.58	394.5 Da LogP 2.40 TPSA 88.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4CNC4)ccc3c2=O)c…`
CHEMBL113617	P05091	6.57	389.2 Da LogP 4.72 TPSA 59.7	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCBr)ccc12`
CHEMBL112070	P05091	6.55	396.4 Da LogP 4.67 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)CCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL112437	P05091	6.52	417.3 Da LogP 5.50 TPSA 59.7	1 viol.	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCBr)ccc12`
CHEMBL3667546	P05091	6.52	391.2 Da LogP 4.42 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1F)c1c(Cl)cccc1Cl`
CHEMBL4061563	P05091	6.51	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1`
CHEMBL120563	P05091	6.50	240.4 Da LogP 2.06 TPSA 6.5	✓ Ro5	✓ Clean	`CN(C)C(=S)SSC(=S)N(C)C`
CHEMBL326236	P05091	6.50	354.4 Da LogP 3.50 TPSA 86.0	✓ Ro5	✓ Clean	`CCOC(=O)C(C)Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL3660713	P05091	6.48	415.5 Da LogP 4.23 TPSA 76.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#Cc4ccccc4)ccc3c2=O…`
CHEMBL4064364	P05091	6.47	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
CHEMBL1562069	P05091	6.44	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL3667545	P05091	6.42	356.8 Da LogP 3.76 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)cccc1Cl`
CHEMBL3918259	P05091	6.41	423.5 Da LogP 2.73 TPSA 96.6	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(CN[SH](=O)=O)cc2)coc2cc(C#CC3(O)CC…`
CHEMBL134275	P05091	6.40	368.4 Da LogP 3.70 TPSA 78.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12`
CHEMBL3128206	P05091	6.39	285.7 Da LogP 3.11 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21`
CHEMBL491174	P05091	6.35	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1`
CHEMBL4079452	P05091	6.33	230.2 Da LogP 1.95 TPSA 56.5	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc3c(cc12)CCC(=O)O3`
CHEMBL3667542	P05091	6.32	387.3 Da LogP 4.59 TPSA 62.0	✓ Ro5	✓ Clean	`Cc1cc(CNC(=O)c2c(Cl)cccc2Cl)ccc1-c1cc[nH]c(=O)c1`
CHEMBL3660718	P05091	6.28	436.5 Da LogP 3.84 TPSA 102.4	✓ Ro5	✓ Clean	`CS(=O)(=O)Nc1ccc(-c2coc3cc(C#CC4(N)CCCCC4)ccc3c…`
CHEMBL494494	P13601	6.28	723.1 Da LogP 0.41 TPSA 262.7	3 viol.	Alert	`Cl.O=C1c2cc(CO)cc(O)c2C(=O)c2c1ccc(C1(C3O[C@H](…`
CHEMBL111989	P05091	6.16	396.5 Da LogP 5.27 TPSA 79.9	1 viol.	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCCCCCCCCO)ccc12`
CHEMBL4871242	P05091	6.10	388.5 Da LogP 3.45 TPSA 41.4	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(C(=O)C4CC4)CC3)nc3ccccc32)c1`
CHEMBL4869675	P05091	6.07	384.6 Da LogP 2.53 TPSA 81.1	✓ Ro5	✓ Clean	`CCN(CCC(=O)O)C(=S)SSC(=S)N(CC)CCC(=O)O`
CHEMBL3667544	P05091	6.05	340.3 Da LogP 3.25 TPSA 62.0	✓ Ro5	✓ Clean	`O=C(NCc1ccc(-c2cc[nH]c(=O)c2)cc1)c1c(F)cccc1F`
CHEMBL4755996	P05091	6.03	532.1 Da LogP 2.85 TPSA 87.2	1 viol.	✓ Clean	`Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)…`
2AK	P05091	6.00	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc2c(c(c1)Br)NC(=O)C2=O`
CHEMBL324628	P05091	6.00	368.4 Da LogP 4.19 TPSA 97.0	✓ Ro5	✓ Clean	`CCCCC(Oc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1)C(=O)O`
CHEMBL5083204	P05091	—	184.2 Da LogP 1.60 TPSA 26.3	✓ Ro5	✓ Clean	`C#CCOc1ccc(-c2cc2=O)cc1`

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
ZINC12374721	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…`
ZINC13424748	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
ZINC13548856	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@…`
ZINC1580161	1.000	208.3 Da LogP -0.33 TPSA 57.2	✓ Ro5	✓ Clean	`COCCOCCOCCOCCO`
ZINC16052118	1.000	340.4 Da LogP -0.28 TPSA 84.8	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCO`
ZINC16052257	1.000	384.5 Da LogP -0.26 TPSA 94.1	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC1615342	1.000	209.2 Da LogP -3.01 TPSA 104.4	✓ Ro5	✓ Clean	`OCCN(CCO)C(CO)(CO)CO`
ZINC1657402	1.000	237.3 Da LogP 2.42 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccccc2)c2ccccc21`
ZINC1857536740	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
ZINC1857776944	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3`
ZINC1857777099	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CNCCNC1[C@H]2C[C@@H]3C[C@@H](C…`
ZINC18847044	1.000	284.3 Da LogP 2.88 TPSA 79.9	✓ Ro5	✓ Clean	`COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1`
ZINC19966934	1.000	297.7 Da LogP 3.58 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(C/C=C/c2ccccc2)c2ccc(Cl)cc21`
ZINC2576398	1.000	368.4 Da LogP 3.70 TPSA 78.1	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(OCCC3OCCCO3)ccc12`
ZINC2576403	1.000	282.3 Da LogP 3.56 TPSA 59.7	✓ Ro5	✓ Clean	`CCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1`
ZINC2941174	1.000	330.2 Da LogP 3.22 TPSA 37.4	✓ Ro5	✓ Clean	`O=C1C(=O)N(CCc2ccccc2)c2ccc(Br)cc21`
ZINC2977810	1.000	240.1 Da LogP 1.89 TPSA 46.2	✓ Ro5	✓ Clean	`Cc1cc(Br)c2c(c1)C(=O)C(=O)N2`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC355432	1.000	324.2 Da LogP 3.65 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl`
ZINC35686278	1.000	230.2 Da LogP 1.95 TPSA 56.5	✓ Ro5	✓ Clean	`Cc1cc(=O)oc2cc3c(cc12)CCC(=O)O3`
ZINC3892430	1.000	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)[C@H](C)Oc1ccc2c(C)cc(=O)oc2c1`
ZINC39959796	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3`
ZINC4098610	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
ZINC43465480	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@H…`
ZINC4349762	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…`
ZINC4349768	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@…`
ZINC44019637	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@@H](CO)[C…`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC45244934	1.000	330.6 Da LogP 4.68 TPSA 24.1	✓ Ro5	✓ Clean	`CC(C)=CCC/C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3`
ZINC488495	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1c(C)c2c(cc(C)c3c(C)coc32)oc1=O`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC621861	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@H](CO)[C@@…`
ZINC689734	1.000	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O)cc2)coc2cc(O[C@H]3O[C@@H](CO)[C@…`
ZINC8214625	1.000	227.1 Da LogP -1.02 TPSA 157.1	✓ Ro5	✓ Clean	`O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-]`
ZINC82503	1.000	262.3 Da LogP 2.04 TPSA 65.7	✓ Ro5	✓ Clean	`COC(=O)[C@@H](C)Oc1ccc2c(C)cc(=O)oc2c1`
ZINC95201	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC95209	1.000	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
ZINC95218	1.000	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC95245	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC407801	0.939	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC489383	0.912	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC6018481	0.897	298.3 Da LogP 3.18 TPSA 68.9	✓ Ro5	✓ Clean	`COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1`
ZINC2029643	0.893	396.4 Da LogP 3.15 TPSA 74.8	✓ Ro5	✓ Clean	`O=C1C(=O)N(Cc2ccc(CN3C(=O)C(=O)c4ccccc43)cc2)c2…`
ZINC58537956	0.887	416.4 Da LogP 0.34 TPSA 149.8	✓ Ro5	✓ Clean	`O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O…`
ZINC5817433	0.860	296.3 Da LogP 3.95 TPSA 59.7	✓ Ro5	✓ Clean	`CC(C)Oc1ccc(-c2coc3cc(O)ccc3c2=O)cc1`
ZINC3479467	0.841	307.7 Da LogP 3.14 TPSA 47.6	✓ Ro5	✓ Clean	`O=C(NCc1ccc2c(c1)OCO2)c1c(F)cccc1Cl`
ZINC97212367	0.841	304.7 Da LogP 2.58 TPSA 73.6	✓ Ro5	✓ Clean	`Nc1cccc(Cl)c1C(=O)NCc1ccc2c(c1)OCO2`
ZINC165964817	0.840	352.4 Da LogP 4.48 TPSA 76.7	✓ Ro5	✓ Clean	`O=C(O)CCCCCOc1ccc2c(=O)c(-c3ccccc3)coc2c1`
ZINC2126459	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`

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.