Protein profile

VK055_0647

short chain dehydrogenase family protein

Genome: KpATCC43816

Gene: AIK79271.1 Structure source: AlphaFold + ColabFold UniProt A0A483H257

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Amino acids 328

Annotations 2

Features 23

PDB binders 2

Druggability 0.987

Overview

Basic information about this protein and its source genome.

Accession: VK055_0647
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: AIK79271.1
Status: annotated
Amino acids: 328
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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 36.364
Human E-value: 3.04e-12
Gut microbiome off-target: hit
Essential (DEG): N
DEG identity (%): 38.596
Localization: Cytoplasmic
ColabFold pLDDT: 95.4

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 0.987

Structure A0A483H257

Pocket Pocket 1

P2Rank 0.982

Structure A0A483H257

Pocket Pocket 1

ColabFold model

FPocket 0.991 · Pocket 1

P2Rank 0.97 · Pocket 1

Core conservation Accessory gene

Roary core

CoreCruncher accessory

Gut microbiome 26 / 4744 genomes with a hit

Normalized 0.005

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 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:0016020 A lipid bilayer along with all the proteins and protein complexes embedded in it and attached to it.

Sequence Features

Domain/signature hits from InterPro and related databases.

23 records

Show feature table

Start	End	DB	Term	Name
2	253	SUPERFAMILY	SSF51735	NAD(P)-binding Rossmann-fold domains
2	253	InterPro	IPR036291	NAD(P)-binding domain superfamily
2	253	PANTHER	PTHR44196	DEHYDROGENASE/REDUCTASE SDR FAMILY MEMBER 7B
322	328	Phobius	CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the cytoplasm.
304	321	TMHMM	TMhelix	Region of a membrane-bound protein predicted to be embedded in the membrane.
1	299	Phobius	NON_CYTOPLASMIC_DOMAIN	Region of a membrane-bound protein predicted to be outside the membrane, in the extracellular region.
147	166	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
147	166	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
127	135	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
127	135	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
74	85	PRINTS	PR00080	Short-chain dehydrogenase/reductase (SDR) superfamily signature
74	85	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
74	85	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
121	137	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
121	137	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
147	166	PRINTS	PR00081	Glucose/ribitol dehydrogenase family signature
2	180	SMART	SM00822	This enzymatic domain is part of bacterial polyketide synthases and catalyses the first step in the reductive modification of the beta-carbonyl centres in the growing polyketide chain. It uses NADPH to reduce the keto group to a hydroxy group.
300	321	Phobius	TRANSMEMBRANE	Region of a membrane-bound protein predicted to be embedded in the membrane.
134	162	ProSitePatterns	PS00061	Short-chain dehydrogenases/reductases family signature.
134	162	InterPro	IPR020904	Short-chain dehydrogenase/reductase, conserved site
1	186	Pfam	PF00106	short chain dehydrogenase
1	186	InterPro	IPR002347	Short-chain dehydrogenase/reductase SDR
1	260	Gene3D	G3DSA:3.40.50.720	-

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_A0A483H257	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0647	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				0.987

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	Sticks	Spheres	Surfaces	Score	Probability	Labels	Zoom	Positions
1				39.42	0.962
2				3.11	0.104

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				0.991

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	19.22	0.836
2	15.62	0.757
3	2.16	0.051
4	1.81	0.034
5	1.21	0.011

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.

152 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
AOI	1YB1	Q8NBQ5	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(…`
BIO	2BD0	Q8KES3	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@H]([C@H](c1cnc2c(n1)C(=O)NC(=N2)N)O)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
CHEMBL5307400	Q8VCR2	9.30	380.4 Da LogP 1.89 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c(C)cn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5411903	Q7Z5P4	9.22	416.4 Da LogP 2.73 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c2ccccc2n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c…`
CHEMBL5417980	Q7Z5P4	9.10	406.4 Da LogP 2.07 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)c2c(n(Cc3nnc(-c4ccc(F)c(O)c4F)s3)c1=O)…`
CHEMBL5405782	Q7Z5P4	9.00	379.4 Da LogP 2.49 TPSA 77.1	✓ Ro5	✓ Clean	`CCn1c(=O)c(C)cn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL373257	P16232	8.89	497.5 Da LogP 6.23 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3nc(-c4ccc(F…`
CHEMBL5418605	Q7Z5P4	8.70	366.3 Da LogP 1.58 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5429503	Q7Z5P4	8.59	365.4 Da LogP 2.19 TPSA 77.1	✓ Ro5	✓ Clean	`CCn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL5574341	Q7Z5P4	8.57	507.6 Da LogP 5.80 TPSA 85.0	2 viol.	✓ Clean	`CC(C)(C)n1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5c…`
CHEMBL5569001	Q7Z5P4	8.55	491.5 Da LogP 5.38 TPSA 85.0	1 viol.	✓ Clean	`O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn(C5CC5)c4)cc…`
CHEMBL375341	P16232	8.52	346.4 Da LogP 1.93 TPSA 52.6	✓ Ro5	✓ Clean	`O=C(CN1CC[C@H](C(F)(F)F)C1)N[C@H]1C2CC3CC1C[C@]…`
CHEMBL5423975	Q7Z5P4	8.52	391.4 Da LogP 2.58 TPSA 77.1	✓ Ro5	✓ Clean	`O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC1CC1`
CHEMBL5563169	Q7Z5P4	8.49	491.5 Da LogP 4.99 TPSA 85.0	✓ Ro5	✓ Clean	`O=C(NC[C@H]1CC[C@H](n2cc3ccc(-c4cnn5c4CCC5)cc3n…`
CHEMBL5590976	Q7Z5P4	8.47	533.5 Da LogP 5.60 TPSA 85.0	2 viol.	✓ Clean	`Cn1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O…`
CHEMBL5579692	Q7Z5P4	8.42	486.5 Da LogP 5.72 TPSA 90.9	1 viol.	✓ Clean	`N#Cc1ccccc1-c1ccc2cn([C@H]3CC[C@H](CNC(=O)c4cc(…`
CHEMBL1761313	P16232	8.41	455.5 Da LogP 4.92 TPSA 64.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C…`
CHEMBL222938	P16232	8.40	325.2 Da LogP 3.98 TPSA 46.3	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)N2C3CC4CC(C3)CC2C4)cc1Cl`
CHEMBL3291350	P16232	8.40	408.3 Da LogP 3.96 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1-c1cccc(I)c1)[C@H]1CC[C@]2(C)C1(C…`
CHEMBL375156	P16232	8.40	452.5 Da LogP 2.67 TPSA 68.7	✓ Ro5	✓ Clean	`CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2c…`
CHEMBL376256	P16232	8.40	399.3 Da LogP 4.30 TPSA 72.6	✓ Ro5	✓ Clean	`CCOC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)c(Cl)…`
CHEMBL5414092	Q7Z5P4	8.40	352.3 Da LogP 1.10 TPSA 90.0	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL2391969	P16232	8.35	467.4 Da LogP 5.54 TPSA 69.6	1 viol.	✓ Clean	`Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C(C)(F)…`
CHEMBL3291348	P16232	8.30	351.3 Da LogP 4.66 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1-c1cc(Cl)ccc1Cl)[C@H]1CC[C@]2(C)C…`
CHEMBL441553	P16232	8.30	394.3 Da LogP 3.29 TPSA 88.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ncccc2N)C[C@H](C)N1C(=O)c1cc(Cl)c(…`
CHEMBL219666	P16232	8.28	327.3 Da LogP 4.51 TPSA 46.3	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CCCCC2)C2CC2)cc1Cl`
CHEMBL222256	P16232	8.28	424.4 Da LogP 4.36 TPSA 66.6	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)N3C…`
CHEMBL219142	P16232	8.22	438.5 Da LogP 2.28 TPSA 68.7	✓ Ro5	✓ Clean	`O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@H]1C2CC3C…`
CHEMBL223373	P16232	8.22	379.3 Da LogP 3.71 TPSA 62.5	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ccccn2)C[C@H](C)N1C(=O)c1cc(Cl)c(N…`
CHEMBL373547	P16232	8.22	353.3 Da LogP 4.62 TPSA 46.3	✓ Ro5	✓ Clean	`CN(C(=O)c1cc(Cl)c(N)c(Cl)c1)C12CC3CC(CC(C3)C1)C2`
CHEMBL5426101	Q8VCR2	8.22	351.3 Da LogP 1.70 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL2380648	P16232	8.15	571.8 Da LogP 4.35 TPSA 98.0	1 viol.	✓ Clean	`CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C…`
CHEMBL376087	P16232	8.10	341.3 Da LogP 4.62 TPSA 46.3	✓ Ro5	✓ Clean	`CC1(C)CC2CC(C)(CN2C(=O)c2cc(Cl)c(N)c(Cl)c2)C1`
CHEMBL4297286	P16232	8.10	514.5 Da LogP 4.51 TPSA 60.9	1 viol.	✓ Clean	`C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…`
CHEMBL219784	P16232	8.05	453.4 Da LogP 3.51 TPSA 69.9	✓ Ro5	✓ Clean	`CN1CCN(C(=O)[C@H]2CC[C@@H](N(C(=O)c3cc(Cl)c(N)c…`
CHEMBL2380649	P16232	8.05	619.8 Da LogP 3.04 TPSA 132.2	1 viol.	✓ Clean	`NC(=O)[C@]12CC3CC(C1)[C@@H](NC(=O)N1CCN(c4ccc(N…`
CHEMBL1761321	P16232	8.04	441.5 Da LogP 4.53 TPSA 64.8	✓ Ro5	✓ Clean	`CCS(=O)(=O)CC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)…`
CHEMBL3291345	P16232	8.00	350.4 Da LogP 4.37 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1-c1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C…`
CHEMBL3291357	P16232	8.00	364.4 Da LogP 4.43 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1Cc1ccccc1C(F)(F)F)[C@H]1CC[C@]2(C…`
CHEMBL5405439	Q8VCR2	8.00	419.3 Da LogP 2.73 TPSA 77.1	✓ Ro5	✓ Clean	`O=c1ccn(Cc2cnc(-c3ccc(F)c(O)c3F)s2)c(=O)n1CC(F)…`
CHEMBL3291344	P16232	7.92	376.5 Da LogP 5.00 TPSA 26.9	1 viol.	✓ Clean	`CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2F)n…`
CHEMBL3291346	P16232	7.89	394.5 Da LogP 5.14 TPSA 26.9	1 viol.	✓ Clean	`CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2…`
CHEMBL374728	P16232	7.89	412.5 Da LogP 2.26 TPSA 71.0	✓ Ro5	✓ Clean	`CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCc2ccc…`
CHEMBL520096	P16232	7.89	487.5 Da LogP 3.31 TPSA 64.1	✓ Ro5	✓ Clean	`C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…`
CHEMBL222317	P16232	7.85	388.3 Da LogP 2.67 TPSA 75.9	✓ Ro5	✓ Clean	`CCOC(=O)CN1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c2…`
CHEMBL426208	P16232	7.85	456.4 Da LogP 3.37 TPSA 92.9	✓ Ro5	✓ Clean	`COC(=O)CN(C)C(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)…`
CHEMBL220795	P16232	7.80	313.2 Da LogP 4.12 TPSA 46.3	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CCCC2)C2CC2)cc1Cl`
CHEMBL2380642	P16232	7.80	566.7 Da LogP 2.77 TPSA 109.3	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC…`
CHEMBL3291340	P16232	7.80	358.5 Da LogP 4.86 TPSA 26.9	✓ Ro5	✓ Clean	`CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccccc2)n1…`
CHEMBL6043297	P16232	7.80	432.9 Da LogP 4.62 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2Cl)n…`
CHEMBL374487	P16232	7.77	441.4 Da LogP 3.42 TPSA 78.7	✓ Ro5	✓ Clean	`CN(C)CCNC(=O)[C@H]1CC[C@@H](N(C(=O)c2cc(Cl)c(N)…`
CHEMBL222576	P16232	7.75	408.3 Da LogP 4.32 TPSA 58.8	✓ Ro5	✓ Clean	`COc1ccccc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)c(Cl)c…`
CHEMBL2380645	P16232	7.75	544.7 Da LogP 4.61 TPSA 75.2	1 viol.	✓ Clean	`CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C…`
CHEMBL3291339	P16232	7.75	296.4 Da LogP 3.83 TPSA 26.9	✓ Ro5	✓ Clean	`CCn1c2c(c(=O)n1-c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C`
CHEMBL3291347	P16232	7.75	408.5 Da LogP 5.33 TPSA 26.9	1 viol.	✓ Clean	`CC1(C)[C@@H]2CC[C@@]1(C)c1c2c(=O)n(-c2ccc(F)cc2…`
CHEMBL5418452	Q7Z5P4	7.75	363.8 Da LogP 2.39 TPSA 77.1	✓ Ro5	✓ Clean	`Cc1cc(O)c(Cl)c(-c2ncc(Cn3ccc(=O)n(C)c3=O)s2)c1`
CHEMBL374318	P16232	7.70	428.3 Da LogP 2.94 TPSA 112.7	✓ Ro5	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC…`
CHEMBL5394877	Q8VCR2	7.70	380.4 Da LogP 1.89 TPSA 90.0	✓ Ro5	✓ Clean	`CCn1c(=O)cc(C)n(Cc2nnc(-c3ccc(F)c(O)c3F)s2)c1=O`
CHEMBL2380647	P16232	7.68	592.8 Da LogP 3.30 TPSA 109.3	1 viol.	✓ Clean	`O=C(N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CCN(c2ccc(N…`
CHEMBL3291358	P16232	7.68	386.5 Da LogP 5.39 TPSA 26.9	1 viol.	✓ Clean	`Cc1ccccc1-c1cccc(Cn2c(=O)c3c(n2C)[C@]2(C)CC[C@H…`
CHEMBL3291342	P16232	7.66	328.4 Da LogP 4.53 TPSA 26.9	✓ Ro5	✓ Clean	`CC(C)n1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1…`
CHEMBL223506	P16232	7.64	451.4 Da LogP 3.89 TPSA 88.8	✓ Ro5	✓ Clean	`CCOC(=O)c1cccnc1N1C[C@@H](C)N(C(=O)c2cc(Cl)c(N)…`
CHEMBL5423890	Q7Z5P4	7.64	333.3 Da LogP 1.56 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3F)s2)c1=O`
CHEMBL6002047	P16232	7.64	436.4 Da LogP 4.50 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)n1c(-c2ccc(C(N)=O)cc2F)nnc1C(C)(C)Oc1c(F)c…`
CHEMBL2380644	P16232	7.62	592.8 Da LogP 3.12 TPSA 119.3	1 viol.	Alert	`CS(=O)(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC…`
CHEMBL6006598	P16232	7.62	381.8 Da LogP 4.87 TPSA 39.9	✓ Ro5	✓ Clean	`Cn1c(-c2ccccc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F`
CHEMBL5792246	P16232	7.58	418.4 Da LogP 4.36 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc…`
CHEMBL2380641	P16232	7.55	567.7 Da LogP 2.17 TPSA 122.2	1 viol.	✓ Clean	`CS(=O)(=O)N1CCN(c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC…`
CHEMBL1642603	P16232	7.52	511.6 Da LogP 4.49 TPSA 105.7	1 viol.	✓ Clean	`C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)…`
CHEMBL5414113	Q7Z5P4	7.52	367.8 Da LogP 2.22 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3Cl)s2)c1=O`
CHEMBL563234	P16232	7.51	375.5 Da LogP 1.87 TPSA 101.3	✓ Ro5	✓ Clean	`CC(C)(CC(=O)NC1CC1)CC(=O)N[C@H]1C2CC3CC1C[C@](C…`
CHEMBL5762828	P16232	7.50	398.2 Da LogP 5.38 TPSA 39.9	1 viol.	✓ Clean	`Cn1c(-c2ccccc2Cl)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F`
CHEMBL6003907	P16232	7.50	405.3 Da LogP 3.96 TPSA 68.6	✓ Ro5	✓ Clean	`Cn1c(-c2c[nH]nc2C(F)(F)F)nnc1C(C)(C)Oc1c(F)cc(F…`
CHEMBL3291343	P16232	7.46	326.4 Da LogP 4.14 TPSA 26.9	✓ Ro5	✓ Clean	`C=CCn1c2c(c(=O)n1-c1ccccc1F)[C@H]1CC[C@]2(C)C1(…`
CHEMBL5791510	P16232	7.46	444.2 Da LogP 5.12 TPSA 39.9	1 viol.	✓ Clean	`Cn1c(-c2ccc(F)cc2Br)nnc1C(C)(C)Oc1c(F)cc(F)cc1F`
CHEMBL222510	P16232	7.41	460.4 Da LogP 5.06 TPSA 75.4	1 viol.	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCc…`
CHEMBL2402470	P16232	7.41	433.3 Da LogP 4.47 TPSA 84.1	✓ Ro5	✓ Clean	`C[C@@H]1CC(n2c(=O)[nH]c3ccccc32)C[C@@H](C)N1C(=…`
CHEMBL3291354	P16232	7.41	316.8 Da LogP 4.00 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1-c1ccccc1Cl)[C@H]1CC[C@]2(C)C1(C)C`
CHEMBL374283	P16232	7.41	385.3 Da LogP 2.98 TPSA 78.7	✓ Ro5	✓ Clean	`C[C@@H]1CC(N2CCNC2=O)C[C@@H](C)N1C(=O)c1cc(Cl)c…`
CHEMBL3291355	P16232	7.39	312.4 Da LogP 3.36 TPSA 36.2	✓ Ro5	✓ Clean	`COc1cccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C…`
CHEMBL481313	P16232	7.38	500.6 Da LogP 3.50 TPSA 47.1	1 viol.	✓ Clean	`C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1c…`
CHEMBL5422335	Q7Z5P4	7.32	349.8 Da LogP 2.08 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cccc(O)c3Cl)s2)c1=O`
CHEMBL217917	P16232	7.28	388.5 Da LogP 2.33 TPSA 61.8	✓ Ro5	✓ Clean	`CC(C(=O)N[C@H]1C2CC3CC1C[C@](O)(C3)C2)N1CC(Oc2c…`
CHEMBL5826480	P16232	7.28	399.8 Da LogP 5.01 TPSA 39.9	1 viol.	✓ Clean	`Cn1c(-c2ccc(F)cc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F`
CHEMBL3127869	P16232	7.26	413.5 Da LogP 3.37 TPSA 95.2	✓ Ro5	✓ Clean	`N#CC1(COc2nc(C3CC3)c(C(=O)N[C@H]3C4CC5CC3C[C@](…`
CHEMBL5424281	Q8VCR2	7.23	351.3 Da LogP 1.70 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cc(O)c(F)cc3F)s2)c1=O`
CHEMBL2380646	P16232	7.19	530.7 Da LogP 3.36 TPSA 92.3	1 viol.	✓ Clean	`CC(=O)N1CCN(c2ccc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C…`
CHEMBL6015800	P16232	7.19	416.4 Da LogP 4.11 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)(Oc1ccc(F)cc1F)c1nnc(-c2ccc(C(N)=O)cc2F)n1…`
CHEMBL221261	P16232	7.17	466.5 Da LogP 5.44 TPSA 75.4	1 viol.	✓ Clean	`Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC…`
CHEMBL5962805	P16232	7.17	434.9 Da LogP 4.87 TPSA 83.0	✓ Ro5	✓ Clean	`CC(C)n1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc…`
CHEMBL2380639	P16232	7.16	538.7 Da LogP 4.50 TPSA 113.7	1 viol.	✓ Clean	`COc1ccc(-c2cnc(N3CCN(C(=O)N[C@H]4C5CC6CC4C[C@](…`
CHEMBL5837058	P16232	7.16	420.8 Da LogP 4.31 TPSA 83.0	✓ Ro5	✓ Clean	`CCn1c(-c2ccc(C(N)=O)cc2)nnc1C(C)(C)Oc1c(F)cc(Cl…`
CHEMBL3291356	P16232	7.11	296.4 Da LogP 3.41 TPSA 26.9	✓ Ro5	✓ Clean	`Cn1c2c(c(=O)n1Cc1ccccc1)[C@H]1CC[C@]2(C)C1(C)C`
CHEMBL5394361	Q8VCR2	7.11	367.8 Da LogP 2.22 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cc(F)cc(O)c3Cl)s2)c1=O`
17R	P16232	7.09	469.5 Da LogP 3.32 TPSA 71.3	✓ Ro5	✓ Clean	`C[C@@H]1C[N@](CC[N@@]1S(=O)(=O)c2cccc(c2)n3cncn…`
CHEMBL3220543	P16232	7.09	427.6 Da LogP 3.27 TPSA 82.5	✓ Ro5	✓ Clean	`CSc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O…`
21T	P16232	7.07	421.5 Da LogP 4.42 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1c(cnn1c2ccc(cc2)C(=O)O)C(=O)NC3C4CC5C…`
CHEMBL1642595	P16232	7.07	504.5 Da LogP 5.04 TPSA 92.9	2 viol.	✓ Clean	`C[C@](O)(c1ccc(C(=O)N(C2CC2)[C@H]2CC[C@](COC(N)…`
CBW	P16232	7.05	470.7 Da LogP 6.41 TPSA 74.6	1 viol.	✓ Clean	`CC1([C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O)C)C…`
CHEMBL3291351	P16232	7.04	296.4 Da LogP 3.66 TPSA 26.9	✓ Ro5	✓ Clean	`Cc1ccc(-n2c(=O)c3c(n2C)[C@]2(C)CC[C@H]3C2(C)C)c…`
CHEMBL5408952	Q7Z5P4	7.01	333.3 Da LogP 1.56 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3ccc(F)c(O)c3)s2)c1=O`
CHEMBL5415759	Q7Z5P4	7.01	333.3 Da LogP 1.56 TPSA 77.1	✓ Ro5	✓ Clean	`Cn1c(=O)ccn(Cc2cnc(-c3cc(O)cc(F)c3)s2)c1=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
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`
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…`
ZINC16952957	1.000	306.4 Da LogP 4.32 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C/c1ccc(O)cc1`
ZINC17129255	1.000	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1`
ZINC17129257	1.000	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1`
ZINC17129259	1.000	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1`
ZINC18275062	1.000	237.2 Da LogP -1.29 TPSA 138.0	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2n1`
ZINC2053487502	1.000	270.3 Da LogP 4.26 TPSA 17.1	✓ Ro5	✓ Clean	`O=C(C=Cc1ccc(F)cc1)C=Cc1ccc(F)cc1`
ZINC2069464974	1.000	341.5 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(C[C@]1(c2ccccc2)[C@@H]2CC3C[C@H]1C[C@H](C2)…`
ZINC2069600343	1.000	341.5 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H…`
ZINC2069604629	1.000	341.5 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(C[C@]1(c2ccccc2)[C@H]2C[C@H]3C[C@@H]1C[C@@H…`
ZINC2293279604	1.000	306.4 Da LogP 4.32 TPSA 57.5	✓ Ro5	Alert	`O=C1C(=Cc2ccc(O)cc2)CCCC1=Cc1ccc(O)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…`
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@]…`
ZINC289133	1.000	306.4 Da LogP 4.32 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1`
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@@…`
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@@…`
ZINC43194232	1.000	341.5 Da LogP 1.94 TPSA 60.8	✓ Ro5	✓ Clean	`O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1`
ZINC4603546	1.000	306.4 Da LogP 4.32 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)cc2)CCC/C1=C\c1ccc(O)cc1`
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@]…`
ZINC58655571	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n…`
ZINC72190293	1.000	423.9 Da LogP 3.66 TPSA 81.4	✓ Ro5	✓ Clean	`CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2…`
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@@…`
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@]…`
ZINC95578030	1.000	421.5 Da LogP 4.42 TPSA 84.2	✓ Ro5	✓ Clean	`CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc…`
ZINC257345656	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345657	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC257345658	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43…`
ZINC257345659	0.854	304.5 Da LogP 4.35 TPSA 37.3	✓ Ro5	✓ Clean	`C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]4…`
ZINC7998083	0.850	267.2 Da LogP -1.93 TPSA 158.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c…`
ZINC8568890	0.850	267.2 Da LogP -1.93 TPSA 158.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c2…`
ZINC8602624	0.850	267.2 Da LogP -1.93 TPSA 158.2	✓ Ro5	✓ Clean	`C[C@H](O)[C@@H](O)[C@H](O)c1cnc2nc(N)[nH]c(=O)c…`
ZINC17251668	0.846	292.3 Da LogP 3.93 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(O)cc2)CC/C1=C/c1ccc(O)cc1`
ZINC174938	0.846	292.3 Da LogP 3.93 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C\c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1`
ZINC5955757	0.846	292.3 Da LogP 3.93 TPSA 57.5	✓ Ro5	Alert	`O=C1/C(=C/c2ccc(O)cc2)CC/C1=C\c1ccc(O)cc1`

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.