Protein profile

KP13_03906

Short-chain dehydrogenase/reductase

Genome: KpKP13

Gene: AHE45348.1 Structure source: AlphaFold + ColabFold UniProt A0A0H3GMJ9

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Amino acids 262

Annotations 1

Features 22

PDB binders 1

Druggability 0.88

Overview

Basic information about this protein and its source genome.

Accession: KP13_03906
Assembly: Klebsiella pneumoniae subsp. pneumoniae Kp13, complete sequence
Gene: AHE45348.1
Status: annotated
Amino acids: 262
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.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 47.826
Human E-value: 4.16e-07
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 0.0
Localization: Cytoplasmic
ColabFold pLDDT: 95.18

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 0.88

Structure A0A0H3GMJ9

Pocket Pocket 13

P2Rank 0.925

Structure A0A0H3GMJ9

Pocket Pocket 1

ColabFold model

FPocket 0.984 · Pocket 6

P2Rank 0.922 · Pocket 1

Core conservation Accessory gene

Roary accessory

CoreCruncher accessory

Gut microbiome 17 / 4744 genomes with a hit

Normalized 0.004

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

1 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.

Sequence Features

Domain/signature hits from InterPro and related databases.

22 records

Show feature table

Start	End	DB	Term	Name
1	262	PIRSF	PIRSF000126	11-beta-HSD1
7	192	Pfam	PF00106	short chain dehydrogenase
7	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
8	218	CDD	cd05233	SDR_c
5	262	Gene3D	G3DSA:3.40.50.720	-
5	232	PANTHER	PTHR43086	VERY-LONG-CHAIN 3-OXOOACYL-COA REDUCTASE
81	92	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
81	92	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
128	144	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
128	144	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
175	192	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
175	192	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
7	24	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
7	24	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
154	173	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
81	92	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
134	142	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
154	173	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
6	232	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
6	232	InterPro	IPR036291	NAD(P)-binding domain superfamily

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_A0A0H3GMJ9	AlphaFold	—	—	full sequence	—	Viewing
ColabFold KP13_03906	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
13				0.88
8				0.287

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	21.43	0.87
2	1.13	0.009
3	1.1	0.008

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				0.984
4				0.9

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	14.26	0.717
2	6.07	0.3
3	1.94	0.04
4	0.99	0.005

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.

151 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
MLH	6T65	V5VHN7	417.3 Da LogP 4.34 TPSA 54.7	✓ Ro5	✓ Clean	`CCOC(=O)c1c2cc(c(cc2n(c1CN(C)C)c3ccccc3)Br)O`

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
CHEMBL206167	P37058	10.70	419.9 Da LogP 5.45 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)c…`
CHEMBL206384	P37058	10.70	403.9 Da LogP 5.86 TPSA 37.4	1 viol.	✓ Clean	`CC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc…`
CHEMBL206432	P37058	10.70	327.4 Da LogP 5.01 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2ccccc21`
CHEMBL204882	P37058	9.15	464.4 Da LogP 5.55 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Br)c…`
CHEMBL206405	P37058	9.05	391.9 Da LogP 5.15 TPSA 40.5	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3CO)ccc2CCc2cc(Cl)ccc21`
CHEMBL2018254	P37058	9.00	379.8 Da LogP 3.88 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(Cl)c3)OC2=S)c…`
CHEMBL383546	P37058	8.85	419.9 Da LogP 5.45 TPSA 46.6	1 viol.	✓ Clean	`COC(=O)c1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc…`
CHEMBL589158	P37058	8.82	299.4 Da LogP 3.49 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1`
CHEMBL2018139	P37058	8.70	394.2 Da LogP 3.98 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(F)cc1`
CHEMBL2018141	P37058	8.70	390.3 Da LogP 4.15 TPSA 49.8	✓ Ro5	✓ Clean	`Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018249	P37058	8.70	345.4 Da LogP 3.23 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(F)c3)OC2=S)cc1`
CHEMBL206331	P37058	8.70	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)cc1CC2`
CHEMBL382563	P37058	8.70	455.0 Da LogP 5.03 TPSA 66.5	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3NS(C)(=O)=O)ccc2CCc2cc(C…`
CHEMBL2018131	P37058	8.52	398.3 Da LogP 4.69 TPSA 40.5	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCCCC1`
CHEMBL2018142	P37058	8.52	444.2 Da LogP 4.86 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(C(F)(F)…`
CHEMBL204349	P37058	8.52	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccc(C#N)cc3)ccc2CCc2cc(Cl)ccc21`
CHEMBL205426	P37058	8.52	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3cccc(C#N)c3)ccc2CCc2cc(Cl)ccc21`
CHEMBL206217	P37058	8.52	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1ccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)c…`
CHEMBL590129	P37058	8.52	285.3 Da LogP 3.19 TPSA 63.3	✓ Ro5	✓ Clean	`O=c1cc(CSc2ccccn2)c2ccc(O)cc2o1`
CHEMBL2018238	P37058	8.40	391.2 Da LogP 3.08 TPSA 89.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1`
CHEMBL2018242	P37058	8.40	404.2 Da LogP 3.14 TPSA 83.0	✓ Ro5	✓ Clean	`CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL2018250	P37058	8.40	361.8 Da LogP 3.74 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)OC2=S)cc1`
CHEMBL202916	P37058	8.40	356.5 Da LogP 4.95 TPSA 32.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccc(NCc3ccccc3)cc2CCc2ccccc21`
CHEMBL205666	P37058	8.40	361.9 Da LogP 5.66 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3)ccc2CCc2cc(Cl)ccc21`
CHEMBL2018251	P37058	8.30	361.8 Da LogP 3.74 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3Cl)OC2=S)cc1`
CHEMBL2018253	P37058	8.30	363.3 Da LogP 3.37 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(F)c(O)c(F)c3)OC2=S)cc1`
CHEMBL205915	P37058	8.30	386.9 Da LogP 5.53 TPSA 44.1	1 viol.	✓ Clean	`CC(=O)N1Cc2cc(-c3ccccc3C#N)ccc2CCc2cc(Cl)ccc21`
DWT	Q53GQ0	8.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cn(nc3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL1813731	P37058	8.22	624.8 Da LogP 6.13 TPSA 77.9	2 viol.	✓ Clean	`C[C@@H]1CN(S(=O)(=O)c2ccccc2C(F)(F)F)[C@@H](C)C…`
CHEMBL2018135	P37058	8.22	376.2 Da LogP 3.84 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccccc1`
CHEMBL2018140	P37058	8.22	410.7 Da LogP 4.50 TPSA 49.8	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc(Cl)cc1`
CHEMBL2018136	P37058	8.15	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)c1`
CHEMBL205144	P37058	8.15	330.2 Da LogP 4.10 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccc(Br)cc2CCc2ccccc21`
CHEMBL206250	P37058	8.10	391.9 Da LogP 5.67 TPSA 29.5	1 viol.	✓ Clean	`COc1cccc(-c2ccc3c(c2)CN(C(C)=O)c2ccc(Cl)cc2CC3)…`
CHEMBL589396	P37058	8.10	281.3 Da LogP 2.99 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(CCc2cc(=O)oc3cc(O)ccc23)n1`
CHEMBL203947	P37058	8.05	330.2 Da LogP 4.10 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2cc(Br)ccc2CCc2ccccc21`
CHEMBL204051	P37058	8.00	338.3 Da LogP 5.15 TPSA 20.3	1 viol.	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2cc(Cl)c(Cl)cc21`
CHEMBL589156	P37058	8.00	291.4 Da LogP 3.25 TPSA 63.3	✓ Ro5	Alert	`O=c1cc(CSc2nccs2)c2ccc(O)cc2o1`
CHEMBL2018138	P37058	7.92	420.2 Da LogP 3.57 TPSA 68.2	✓ Ro5	✓ Clean	`O=C1/C(=C/c2ccc(O)c(Br)c2)OC(=S)N1c1ccc2c(c1)OC…`
CHEMBL2018252	P37058	7.92	396.3 Da LogP 4.40 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)OC2=S)…`
CHEMBL1934492	P37058	7.89	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018223	P37058	7.72	401.2 Da LogP 3.72 TPSA 73.6	✓ Ro5	✓ Clean	`N#Cc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)OC2=S)cc1`
CHEMBL2018241	P37058	7.70	395.6 Da LogP 3.73 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(Cl)nc1`
CHEMBL2018247	P37058	7.70	341.4 Da LogP 3.40 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(C)c3)OC2=S)cc1`
CHEMBL4451878	P37058	7.70	618.8 Da LogP 5.95 TPSA 77.9	2 viol.	✓ Clean	`CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(O)c1c…`
CHEMBL592758	P37058	7.70	266.3 Da LogP 3.28 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1cc(CCc2ccccc2)c2ccc(O)cc2o1`
CHEMBL2018232	P37058	7.68	485.3 Da LogP 5.20 TPSA 95.9	1 viol.	✓ Clean	`O=C(Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL2018240	P37058	7.68	379.1 Da LogP 3.21 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccc(F)nc1`
CHEMBL2018237	P37058	7.66	361.2 Da LogP 3.07 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1cccnc1`
CHEMBL3088087	O54939	7.66	449.6 Da LogP 5.09 TPSA 55.4	1 viol.	✓ Clean	`C[C@]12CC[C@]3(CN[C@@H](Cc4ccccc4)C(=O)O3)C[C@@…`
CHEMBL1934491	P37058	7.64	390.2 Da LogP 3.69 TPSA 76.1	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018225	P37058	7.62	418.2 Da LogP 3.47 TPSA 93.1	✓ Ro5	✓ Clean	`COC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL2018230	P37058	7.60	403.2 Da LogP 3.75 TPSA 70.1	✓ Ro5	Alert	`CN(C)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)c…`
CHEMBL205373	P37058	7.60	418.9 Da LogP 5.02 TPSA 49.4	1 viol.	✓ Clean	`CNC(=O)c1ccccc1-c1ccc2c(c1)CN(C(C)=O)c1ccc(Cl)c…`
CHEMBL590378	P37058	7.57	317.3 Da LogP 3.63 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2c(F)c(=O)oc3cc(O)ccc23)n1`
CHEMBL3605211	O54939	7.55	567.7 Da LogP 5.60 TPSA 80.8	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL202967	P37058	7.52	303.8 Da LogP 4.50 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2ccc(Cl)cc21`
CHEMBL592043	P37058	7.52	320.3 Da LogP 4.11 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1`
CHEMBL3138274	P37058	7.46	537.8 Da LogP 7.03 TPSA 57.6	2 viol.	✓ Clean	`CCCC(=O)N(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]…`
CHEMBL1934493	P70385	7.40	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018228	P37058	7.38	472.3 Da LogP 2.72 TPSA 99.2	✓ Ro5	✓ Clean	`O=C(c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc…`
CHEMBL2018260	P37058	7.38	407.2 Da LogP 3.25 TPSA 71.9	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)n3)OC2=S)cc1`
CHEMBL590379	P37058	7.33	333.8 Da LogP 4.15 TPSA 63.3	✓ Ro5	✓ Clean	`Cc1cccc(SCc2c(Cl)c(=O)oc3cc(O)ccc23)n1`
CHEMBL206181	P37058	7.30	285.8 Da LogP 3.99 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2ccc(Cl)cc21`
CHEMBL1813912	P37058	7.29	612.9 Da LogP 6.00 TPSA 85.4	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
DXH	Q53GQ0	7.27	503.5 Da LogP 5.75 TPSA 97.6	2 viol.	✓ Clean	`Cc1ccc(cc1Nc2c3cnn(c3nc(n2)c4cccnc4)C)C(=O)Nc5c…`
CHEMBL2018226	P37058	7.25	417.2 Da LogP 3.04 TPSA 95.9	✓ Ro5	✓ Clean	`CNC(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL1093485	P37058	7.24	394.6 Da LogP 6.23 TPSA 26.3	1 viol.	✓ Clean	`C[C@]12CC[C@H](OCCc3ccccc3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL2018231	P37058	7.24	417.2 Da LogP 3.64 TPSA 95.9	✓ Ro5	✓ Clean	`CC(=O)Nc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O…`
CHEMBL3088089	O54939	7.24	539.8 Da LogP 7.01 TPSA 46.6	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL3137852	P37058	7.24	380.6 Da LogP 5.57 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(Cc3ccccc3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL3137974	P37058	7.24	499.8 Da LogP 6.93 TPSA 57.6	1 viol.	✓ Clean	`CCCCCCCCN(C[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H…`
CHEMBL605407	P37058	7.23	204.2 Da LogP 2.45 TPSA 50.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc(O)ccc12`
CHEMBL2018137	P37058	7.22	406.3 Da LogP 3.85 TPSA 59.0	✓ Ro5	✓ Clean	`COc1ccccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)OC1=S`
CHEMBL3138113	P37058	7.22	400.6 Da LogP 6.69 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CCC3CCCCC3)CC1CC[C@@H]1[C@@H]2…`
CHEMBL2018227	P37058	7.19	431.2 Da LogP 3.38 TPSA 87.2	✓ Ro5	✓ Clean	`CN(C)C(=O)c1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C…`
CHEMBL2018239	P37058	7.17	375.2 Da LogP 3.38 TPSA 79.7	✓ Ro5	✓ Clean	`Cc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cn1`
CHEMBL3137851	P37058	7.17	332.5 Da LogP 5.13 TPSA 37.3	1 viol.	✓ Clean	`CCC[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[C@]…`
CHEMBL1093989	O54939	7.16	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1`
CHEMBL383270	P37058	7.16	285.8 Da LogP 3.99 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2cc(Cl)ccc21`
CHEMBL3138082	P37058	7.14	408.6 Da LogP 6.62 TPSA 26.3	1 viol.	✓ Clean	`CO[C@]1(CCc2ccccc2)CC[C@@]2(C)C(CC[C@@H]3[C@@H]…`
CHEMBL3138219	P37058	7.14	346.6 Da LogP 5.38 TPSA 37.3	1 viol.	✓ Clean	`CCC(C)[C@@]1(O)CC[C@@]2(C)C(CC[C@@H]3[C@@H]2CC[…`
CHEMBL2018236	P37058	7.13	361.2 Da LogP 3.07 TPSA 79.7	✓ Ro5	✓ Clean	`O=C1O/C(=C\c2ccc(O)c(Br)c2)C(=O)N1c1ccccn1`
CHEMBL3138111	P37058	7.13	612.9 Da LogP 6.00 TPSA 85.4	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(CC1CC[C@@H]1[C@@H]2CC[C@]2(C)C(…`
CHEMBL2018132	P37058	7.12	400.3 Da LogP 3.53 TPSA 49.8	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)c(Br)c2)SC(=S)N1C1CCOCC1`
CHEMBL3137980	P37058	7.10	523.8 Da LogP 7.50 TPSA 40.5	2 viol.	✓ Clean	`CCCCN(CC1C2CC3CC(C2)CC1C3)C[C@@]1(O)CC[C@@]2(C)…`
CHEMBL3138431	P37058	7.09	366.5 Da LogP 5.49 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(c3ccccc3)CC1CC[C@@H]1[C@@H]2CC…`
CHEMBL3137978	P37058	7.07	483.7 Da LogP 6.15 TPSA 57.6	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CN(CC3CCCCC3)C(=O)C3CC3)CC1CC[…`
CHEMBL3137857	P37058	7.06	386.6 Da LogP 6.30 TPSA 37.3	1 viol.	✓ Clean	`C[C@]12CC[C@](O)(CC3CCCCC3)CC1CC[C@@H]1[C@@H]2C…`
CHEMBL3605212	O54939	7.06	531.6 Da LogP 6.06 TPSA 63.7	2 viol.	✓ Clean	`C[C@]12CC[C@@]3(C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2…`
CHEMBL590376	P37058	7.06	330.3 Da LogP 3.09 TPSA 106.5	✓ Ro5	✓ Clean	`O=c1cc(CSc2ccc([N+](=O)[O-])cn2)c2ccc(O)cc2o1`
AOI	O54939	7.05	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4(…`
CHEMBL1934496	P37058	7.05	406.3 Da LogP 4.40 TPSA 66.8	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)S/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018134	P37058	7.05	436.4 Da LogP 4.56 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(CN2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018233	P37058	7.05	406.3 Da LogP 4.40 TPSA 66.8	✓ Ro5	✓ Clean	`CSc1ccc(N2C(=O)O/C(=C\c3ccc(O)c(Br)c3)C2=O)cc1`
CHEMBL2018243	P37058	7.05	436.4 Da LogP 4.96 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C(/C)c3ccc(O)c(Br)c3)SC2=S)c…`
CHEMBL2018245	P37058	7.05	424.3 Da LogP 4.14 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)C(Cc3ccc(O)c(Br)c3)SC2=S)cc1`
CHEMBL2018259	P37058	7.05	328.3 Da LogP 2.49 TPSA 71.9	✓ Ro5	✓ Clean	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)cn3)OC2=S)cc1`
CHEMBL203237	P37058	7.05	287.4 Da LogP 3.98 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CSc2cc(F)ccc21`
CHEMBL206768	P37058	7.05	251.3 Da LogP 3.34 TPSA 20.3	✓ Ro5	✓ Clean	`CC(=O)N1Cc2ccccc2CCc2ccccc21`

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
ZINC1073236208	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@H]2CC[C@@]2(C)C(…`
ZINC1081487	1.000	270.3 Da LogP 4.26 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(/C=C/c1ccc(F)cc1)/C=C/c1ccc(F)cc1`
ZINC120294	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC1691401	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC17146518	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@]3(…`
ZINC17146522	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC17255287	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC1857743026	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O`
ZINC2046798	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(…`
ZINC2053487502	1.000	270.3 Da LogP 4.26 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(F)cc1)C=Cc1ccc(F)cc1`
ZINC2119975	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C/c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC2122814	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@]43C)[C@H…`
ZINC2297450642	1.000	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(C=CC(=O)C=Cc2ccc(OCC)cc2)cc1`
ZINC253497590	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2…`
ZINC253497948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC253532761	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC253928529	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC28155	1.000	322.4 Da LogP 4.78 TPSA 35.5	✓ Ro5	✓ Clean	`CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC)cc2)cc1`
ZINC31261437	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C\C(=O)CC(=O)/C=C\c2ccc(O)c(OC)c2)ccc…`
ZINC38145858	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC38145859	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849577	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]…`
ZINC3849581	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC3849584	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3849784	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]…`
ZINC3849785	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861550	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC3861661	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC3869419	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC3871562	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)C…`
ZINC3875364	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@]3…`
ZINC4073949	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@…`
ZINC4081961	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4081965	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC4428526	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC4521155	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@…`
ZINC45336828	1.000	291.4 Da LogP 3.25 TPSA 63.3	✓ Ro5	Alert	`O=c1cc(CSc2nccs2)c2ccc(O)cc2o1`
ZINC4534097	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)C(=…`
ZINC4743888	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]…`
ZINC4758892	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC57916	1.000	230.1 Da LogP 2.52 TPSA 50.4	✓ Ro5	✓ Clean	`O=c1cc(C(F)(F)F)c2ccc(O)cc2o1`
ZINC5881455	1.000	286.4 Da LogP 4.09 TPSA 34.1	✓ Ro5	✓ Clean	`C[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C…`
ZINC7996759	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@@]…`
ZINC81132361	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC81132362	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@@…`
ZINC82230076	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@…`
ZINC8749232	1.000	422.3 Da LogP 4.57 TPSA 49.8	✓ Ro5	Alert	`COc1ccc(N2C(=O)/C(=C\c3ccc(O)c(Br)c3)SC2=S)cc1`
ZINC899824	1.000	368.4 Da LogP 3.37 TPSA 93.1	✓ Ro5	✓ Clean	`COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc…`
ZINC9231975	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]…`
ZINC948	1.000	290.4 Da LogP 3.96 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](O)CC[C@]…`

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.