Protein profile

VK055_0557

1-pyrroline dehydrogenase

Genome: KpATCC43816

Gene: ydcW AIK79180.1 Structure source: AlphaFold + ColabFold UniProt A0A0C7KN36

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Amino acids 475

Annotations 8

Features 19

PDB binders 13

Druggability 0.486

Overview

Basic information about this protein and its source genome.

Accession: VK055_0557
Assembly: Klebsiella pneumoniae subsp. pneumoniae strain ATCC 43816 KPPR1, complete genome
Gene: ydcW AIK79180.1
Status: annotated
Amino acids: 475
Structure source: AlphaFold + ColabFold

1.2.1.19 1.2.1.-

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: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:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH. GO:0009447 The chemical reactions and pathways resulting in the breakdown of putrescine, 1,4-diaminobutane; putrescine is the metabolic precursor of spermidine and spermine. GO:0019145 Catalysis of the reaction: 4-aminobutanal + NAD+ + H2O = 4-aminobutanoate + NADH + 2 H+. GO:0019477 The chemical reactions and pathways resulting in the breakdown of L-lysine.

Target profile

Computed evidence for target prioritization.

Human off-target: hit
Human identity (%): 54.386
Human E-value: 3.63e-11
Gut microbiome off-target: hit
Essential (DEG): Y
DEG identity (%): 41.822
DEG E-value: 5.42e-111
Localization: Cytoplasmic
ColabFold pLDDT: 97.88

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 0.486

Structure A0A0C7KN36

Pocket Pocket 21

P2Rank 0.866

Structure A0A0C7KN36

Pocket Pocket 1

ColabFold model

FPocket 0.868 · Pocket 1

P2Rank 0.967 · Pocket 1

Core conservation Conserved core gene

Roary core

CoreCruncher core

Gut microbiome 89 / 4744 genomes with a hit

Normalized 0.019

Sequence

Primary amino-acid sequence viewer.

Functional Annotations

Enzyme classification and Gene Ontology terms linked to this protein.

2 EC 6 GO

Enzyme Commission (EC)

Gene Ontology (GO)

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: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:0051287 Binding to nicotinamide adenine dinucleotide, a coenzyme involved in many redox and biosynthetic reactions; binding may be to either the oxidized form, NAD+, or the reduced form, NADH.
GO:0009447 The chemical reactions and pathways resulting in the breakdown of putrescine, 1,4-diaminobutane; putrescine is the metabolic precursor of spermidine and spermine.
GO:0019145 Catalysis of the reaction: 4-aminobutanal + NAD+ + H2O = 4-aminobutanoate + NADH + 2 H+.
GO:0019477 The chemical reactions and pathways resulting in the breakdown of L-lysine.

Sequence Features

Domain/signature hits from InterPro and related databases.

19 records

Show feature table

Start	End	DB	Term	Name
245	252	ProSitePatterns	PS00687	Aldehyde dehydrogenases glutamic acid active site.
245	252	InterPro	IPR029510	Aldehyde dehydrogenase, glutamic acid active site
249	439	Gene3D	G3DSA:3.40.309.10	Aldehyde Dehydrogenase; Chain A, domain 2
249	439	InterPro	IPR016163	Aldehyde dehydrogenase, C-terminal
1	474	Hamap	MF_01275	Gamma-aminobutyraldehyde dehydrogenase [patD].
1	474	InterPro	IPR017749	Gamma-aminobutyraldehyde dehydrogenase
19	464	Gene3D	G3DSA:3.40.605.10	Aldehyde Dehydrogenase; Chain A, domain 1
19	464	InterPro	IPR016162	Aldehyde dehydrogenase, N-terminal
249	442	FunFam	G3DSA:3.40.309.10:FF:000010	Gamma-aminobutyraldehyde dehydrogenase
2	473	SUPERFAMILY	SSF53720	ALDH-like
2	473	InterPro	IPR016161	Aldehyde/histidinol dehydrogenase
4	473	PANTHER	PTHR11699	ALDEHYDE DEHYDROGENASE-RELATED
21	472	CDD	cd07092	ALDH_ABALDH-YdcW
21	472	InterPro	IPR015657	Aminobutyraldehyde dehydrogenase
14	261	FunFam	G3DSA:3.40.605.10:FF:000001	Aldehyde dehydrogenase 1
2	473	NCBIfam	TIGR03374	aminobutyraldehyde dehydrogenase
2	473	InterPro	IPR017749	Gamma-aminobutyraldehyde dehydrogenase
13	470	Pfam	PF00171	Aldehyde dehydrogenase family
13	470	InterPro	IPR015590	Aldehyde dehydrogenase domain

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_A0A0C7KN36	AlphaFold	—	—	full sequence	—	Viewing
ColabFold VK055_0557	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
21				0.486

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	16.7	0.785
2	11.82	0.627
3	5.36	0.254
4	1.62	0.026
5	1.39	0.017

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				0.868
2				0.633

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	31.97	0.941
2	2.02	0.044
3	1.72	0.03
4	1.7	0.03

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.

117 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
0D8	4V37	P17202	75.1 Da LogP -0.67 TPSA 46.2	✓ Ro5	✓ Clean	`C(CN)CO`
7PE	2WOX	Q9HTJ1	310.4 Da LogP 0.10 TPSA 75.6	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCO`
AE3	4V37	P17202	134.2 Da LogP 0.03 TPSA 38.7	✓ Ro5	✓ Clean	`CCOCCOCCO`
B3P	4QJE	A0A0H2X0S3	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`C(CNC(CO)(CO)CO)CNC(CO)(CO)CO`
BTL	1WNB	P77674	102.2 Da LogP -0.11 TPSA 17.1	✓ Ro5	✓ Clean	`C[N+](C)(C)CC=O`
CHT	4V3F	P17202	104.2 Da LogP -0.32 TPSA 20.2	✓ Ro5	✓ Clean	`C[N+](C)(C)CCO`
CQY	6B5G	O94788	430.5 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccsc1C(=O)N2CCN(CC2)c3ccc(c(c3)N4CCCC4)[N+…`
CU4	6B5H	O94788	460.5 Da LogP 4.21 TPSA 104.8	✓ Ro5	✓ Clean	`CS(=O)(=O)c1ccc(cc1)c2c(cn(n2)c3ccc(cc3)C#N)C(=…`
DTT	4CBB	Q9HTJ1	154.3 Da LogP -0.43 TPSA 40.5	✓ Ro5	✓ Clean	`C([C@@H]([C@H](CS)O)O)S`
ETX	4V3F	P17202	90.1 Da LogP 0.02 TPSA 29.5	✓ Ro5	✓ Clean	`CCOCCO`
PE4	4CAZ	Q9HTJ1	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
TOE	2XDR	Q9HTJ1	164.2 Da LogP -0.34 TPSA 47.9	✓ Ro5	✓ Clean	`COCCOCCOCCO`
TXE	4CAZ	Q9HTJ1	667.5 Da LogP -2.95 TPSA 317.6	3 viol.	✓ Clean	`c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)…`

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
CHEMBL4849586	O94788	7.68	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL4876602	O94788	7.40	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CW2	O94788	7.25	366.1 Da LogP 3.17 TPSA 58.2	✓ Ro5	✓ Clean	`C(CCCCNC(=O)C(Cl)Cl)CCCNC(=O)C(Cl)Cl`
CHEMBL4846203	O94788	7.24	405.5 Da LogP 3.40 TPSA 74.8	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL4875157	O94788	7.20	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1`
CHEMBL4090473	O94788	7.19	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
CHEMBL4286209	O94788	7.19	367.4 Da LogP 6.89 TPSA 17.1	1 viol.	✓ Clean	`CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)C(Cl)Cl)C(C)(…`
CHEMBL4847114	O94788	7.19	404.5 Da LogP 4.01 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL1562069	O94788	7.16	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
CHEMBL4859904	O94788	7.10	418.5 Da LogP 4.08 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4855442	O94788	7.05	363.4 Da LogP 3.37 TPSA 65.6	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1`
CHEMBL4848831	O94788	7.00	378.5 Da LogP 3.68 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1`
CHEMBL5269320	O94788	7.00	354.4 Da LogP 3.93 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1CCc2cc(OCCN3CCC[C@@H]3c3cccc(F)c3)ccc2N1`
CHEMBL5283146	O94788	7.00	354.4 Da LogP 3.93 TPSA 41.6	✓ Ro5	✓ Clean	`O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1`
CHEMBL4846491	O94788	6.97	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1`
CHEMBL4848258	O94788	6.96	362.5 Da LogP 3.97 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4862833	O94788	6.96	380.4 Da LogP 4.11 TPSA 52.7	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1`
CHEMBL4861872	O94788	6.95	418.5 Da LogP 4.18 TPSA 61.9	✓ Ro5	✓ Clean	`CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccc…`
CHEMBL1349972	O94788	6.89	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
CHEMBL4874309	O94788	6.87	392.5 Da LogP 3.98 TPSA 61.9	✓ Ro5	✓ Clean	`COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1`
CHEMBL4213331	O94788	6.82	366.4 Da LogP 3.55 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4873090	O94788	6.77	373.4 Da LogP 3.75 TPSA 56.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1…`
CHEMBL4876076	O94788	6.75	376.5 Da LogP 4.36 TPSA 52.7	✓ Ro5	✓ Clean	`CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4867380	O94788	6.67	406.5 Da LogP 3.51 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CCO)cc1)c1ccccc1`
CHEMBL4216790	O94788	6.64	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4873315	O94788	6.62	365.4 Da LogP 4.16 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21`
A5Y	O94788	6.60	408.5 Da LogP 3.58 TPSA 61.9	✓ Ro5	✓ Clean	`c1ccc(cc1)N2C(=O)c3cn(nc3N=C2SCc4cccc(c4)F)C5CO…`
CHEMBL4868666	O94788	6.57	371.5 Da LogP 4.58 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3`
6ZE	O94788	6.52	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCC1=C(c2cc3c(c(oc3cc2OC1=O)C)C)C`
CHEMBL4863668	O94788	6.52	390.5 Da LogP 4.61 TPSA 52.7	✓ Ro5	✓ Clean	`CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1`
CHEMBL4072941	O94788	6.48	242.3 Da LogP 3.77 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C`
CHEMBL4214509	O94788	6.47	366.4 Da LogP 3.55 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1`
CHEMBL4849624	O94788	6.42	364.4 Da LogP 2.76 TPSA 78.5	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1`
CHEMBL4860590	O94788	6.40	387.5 Da LogP 4.14 TPSA 56.9	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc…`
CHEMBL4848961	O94788	6.36	346.4 Da LogP 3.43 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3ccccc3)c(/C=C/c3cccc(F)c3)nc21`
CHEMBL4217452	O94788	6.32	422.5 Da LogP 3.66 TPSA 61.9	✓ Ro5	✓ Clean	`O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4210318	O94788	6.25	400.9 Da LogP 4.20 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(-c3cccc(Cl)c3)c(SCc3cccc(F)c3)nc21`
CHEMBL4866017	O94788	6.22	392.5 Da LogP 3.46 TPSA 72.9	✓ Ro5	✓ Clean	`CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1`
CHEMBL4217294	O94788	6.17	352.4 Da LogP 3.54 TPSA 63.6	✓ Ro5	✓ Clean	`O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1`
CHEMBL4209261	O94788	6.14	380.4 Da LogP 3.61 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(Cc3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4064364	O94788	6.12	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
CHEMBL4877915	O94788	6.10	386.5 Da LogP 3.95 TPSA 52.7	✓ Ro5	✓ Clean	`C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1`
CHEMBL4865571	O94788	6.09	365.4 Da LogP 4.16 TPSA 39.8	✓ Ro5	✓ Clean	`Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4213859	O94788	6.05	394.5 Da LogP 3.80 TPSA 52.7	✓ Ro5	✓ Clean	`Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21`
CHEMBL4871374	O94788	6.05	408.9 Da LogP 3.79 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1`
CHEMBL4642789	O94788	6.04	328.4 Da LogP 4.45 TPSA 43.6	✓ Ro5	✓ Clean	`COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1`
CHEMBL5271934	O94788	6.00	410.5 Da LogP 4.15 TPSA 74.3	✓ Ro5	✓ Clean	`CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=…`
CHEMBL5274968	O94788	6.00	367.4 Da LogP 4.09 TPSA 71.1	✓ Ro5	✓ Clean	`O=C1CCc2cc(NC(=O)c3scnc3-c3cccc(F)c3)ccc2N1`
CHEMBL5291299	O94788	6.00	367.4 Da LogP 4.09 TPSA 71.1	✓ Ro5	✓ Clean	`O=C1CCc2cc(NC(=O)c3scnc3-c3ccccc3F)ccc2N1`
3SR	O94788	—	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCN(CC3)C(…`
CHEMBL2360124	O94788	—	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O`
CHEMBL3416557	O94788	—	476.5 Da LogP 1.34 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…`
KXT	O94788	—	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4`
M39	O94788	—	366.4 Da LogP 3.85 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F`

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
ZINC12563645	1.000	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCOCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC142862208	1.000	270.3 Da LogP 4.67 TPSA 17.3	✓ Ro5	✓ Clean	`c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1`
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`
ZINC2048536902	1.000	430.5 Da LogP 3.62 TPSA 79.2	✓ Ro5	✓ Clean	`CCOc1ccsc1C(=O)N1CCN(c2ccc([N+](=O)[O-])c(N3CCC…`
ZINC20533290	1.000	442.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC20533434	1.000	476.5 Da LogP 1.34 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)…`
ZINC34317654	1.000	472.6 Da LogP -0.23 TPSA 112.5	1 viol.	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC407801	1.000	268.3 Da LogP 4.03 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCC4`
ZINC44076059	1.000	428.5 Da LogP -0.24 TPSA 103.3	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCOCCOCCOCCO`
ZINC4521259	1.000	282.3 Da LogP -4.01 TPSA 145.4	1 viol.	✓ Clean	`OCC(CO)(CO)NCCCNC(CO)(CO)CO`
ZINC5210101	1.000	252.3 Da LogP -0.31 TPSA 66.4	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCO`
ZINC5650743	1.000	222.3 Da LogP 0.07 TPSA 57.2	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCO`
ZINC5997860	1.000	296.4 Da LogP -0.29 TPSA 75.6	✓ Ro5	✓ Clean	`COCCOCCOCCOCCOCCOCCO`
ZINC6403917	1.000	354.4 Da LogP 0.11 TPSA 84.8	✓ Ro5	✓ Clean	`CCOCCOCCOCCOCCOCCOCCOCCO`
ZINC8830013	1.000	366.4 Da LogP 3.85 TPSA 63.6	✓ Ro5	✓ Clean	`Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2n[nH]cc2c1=O`
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`
ZINC95243	1.000	256.3 Da LogP 4.11 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC95245	1.000	270.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O`
ZINC489383	0.970	282.3 Da LogP 4.42 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCCCC4`
ZINC95218	0.939	254.3 Da LogP 3.64 TPSA 43.4	✓ Ro5	✓ Clean	`Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4`
ZINC11691926	0.872	284.4 Da LogP 4.89 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20029389	0.852	428.5 Da LogP 0.64 TPSA 98.5	✓ Ro5	✓ Clean	`CC(C)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC20533508	0.844	476.5 Da LogP 1.34 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1ccc(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n…`
ZINC2126459	0.838	270.3 Da LogP 4.50 TPSA 43.4	✓ Ro5	✓ Clean	`CCCCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC12531996	0.836	414.5 Da LogP 0.39 TPSA 98.5	✓ Ro5	✓ Clean	`CCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(…`
ZINC17440284	0.833	497.0 Da LogP 1.69 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`
ZINC20517465	0.825	462.5 Da LogP 1.03 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`
ZINC1238419	0.824	357.4 Da LogP 1.22 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC12531555	0.820	400.4 Da LogP 0.00 TPSA 98.5	✓ Ro5	✓ Clean	`CCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c(=…`
ZINC20503267	0.810	442.5 Da LogP 1.17 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)…`
ZINC20513026	0.810	476.5 Da LogP 1.23 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCc2cc…`
ZINC20519601	0.810	428.5 Da LogP 0.78 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20533474	0.810	430.5 Da LogP -0.63 TPSA 118.7	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCCO)n…`
ZINC20518480	0.809	490.6 Da LogP 1.65 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1ccc(C)c(Cn2c(CN3CCN(C(=O)c4ccco4)CC3)nc3c2c(…`
ZINC789694	0.808	386.4 Da LogP 0.37 TPSA 68.3	✓ Ro5	✓ Clean	`CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)CC1`
ZINC851616	0.808	371.4 Da LogP 1.61 TPSA 65.1	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(N3CCCCC3)n2Cc2ccccc2F)n(C)c1=O`
ZINC95196	0.800	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1cc(=O)oc2cc3oc(C)c(C)c3cc12`
ZINC20503461	0.797	430.5 Da LogP -0.37 TPSA 107.7	✓ Ro5	✓ Clean	`COCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C)c…`
ZINC20517639	0.797	456.5 Da LogP 1.57 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(C…`
ZINC22474816	0.797	485.5 Da LogP -0.68 TPSA 111.0	1 viol.	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2CCN2CC…`
ZINC2326668	0.797	470.6 Da LogP 1.96 TPSA 98.5	✓ Ro5	✓ Clean	`CCCCCCCn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC13739075	0.796	373.4 Da LogP 0.46 TPSA 74.3	✓ Ro5	✓ Clean	`Cn1c(N2CCOCC2)nc2c1c(=O)n(Cc1ccccc1F)c(=O)n2C`
ZINC488584	0.795	242.3 Da LogP 3.72 TPSA 43.4	✓ Ro5	✓ Clean	`CCc1c(C)c2cc3c(C)coc3cc2oc1=O`
ZINC20519054	0.794	428.4 Da LogP -0.43 TPSA 115.6	✓ Ro5	✓ Clean	`CC(=O)Cn1c(CN2CCN(C(=O)c3ccco3)CC2)nc2c1c(=O)n(…`
ZINC12530447	0.789	408.9 Da LogP 3.79 TPSA 41.4	✓ Ro5	✓ Clean	`O=C(C1CC1)N1CCN(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)CC1`
ZINC12651979	0.788	462.5 Da LogP 1.35 TPSA 98.5	✓ Ro5	✓ Clean	`Cc1cccc(Cn2c(N3CCN(C(=O)c4ccco4)CC3)nc3c2c(=O)n…`
ZINC20533342	0.788	497.0 Da LogP 1.69 TPSA 98.5	✓ Ro5	✓ Clean	`Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc…`

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.