FAIRMol

OSA_Lib_224

ID 2688

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (40)
2D structure

SMILES: CN1CC[NH+](CC(=O)N[C@@H]2C[C@]3(N4CC[NH+](C)CC4)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C32H47N5O+2 | MW: 517.7620000000002

LogP: 0.25190000000000734 | TPSA: 44.46

HBA/HBD: 3/3 | RotB: 6

InChIKey: CJBMUHMUJCAWQQ-HZJLPURYSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag ×2

Functional group

Carbonyl Amide Secondary amine Tertiary amine ×2

Ring system

Benzene ×2 Piperazine ×2 Cyclohexane ×3 Hexahydropyrimidine ×2 Tetrahydropyrimidine ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.627128-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT19.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.078371-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.662240-
DOCK_POSE_COUNT40-
DOCK_PRE_RANK4.205717-
DOCK_PRIMARY_POSE_ID32757-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY246;B:GLY66;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2(N3CC[NH2+]CC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-24.594100-
DOCK_SCORE_INTER-23.830900-
DOCK_SCORE_INTER_KCAL-5.691915-
DOCK_SCORE_INTER_NORM-0.627128-
DOCK_SCORE_INTRA-0.763231-
DOCK_SCORE_INTRA_KCAL-0.182295-
DOCK_SCORE_INTRA_NORM-0.020085-
DOCK_SCORE_KCAL-5.874202-
DOCK_SCORE_NORM-0.647213-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FORMULAC32H47N5O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP0.251900-
DOCK_SOURCE_MW517.762000-
DOCK_SOURCE_NAMEOSA_Lib_224-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA44.460000-
DOCK_STRAIN_DELTA26.544221-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS517.3769639641799Da
FORMULAC32H47N5O+2-
HBA3-
HBD3-
LOGP0.25190000000000734-
MOL_WEIGHT517.7620000000002g/mol
QED_SCORE0.5150757702432438-
ROTATABLE_BONDS6-
TPSA44.46A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T15 T15 dockmulti_91311c650f2e_T15 40
native pose available
 5.078370539619894 -24.5941 9 0.69 - Best pose
T15 — T15 40 poses · report dockmulti_91311c650f2e_T15
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1915 5.078370539619894 -0.627128 -24.5941 2 17 9 0.69 - - - - no geometry warning; 19 clashes; 3 protein contact clashes; high strain Δ 26.5 Open pose
1900 5.275289688983158 -0.427573 -16.0026 1 15 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 28.7 Open pose
1896 5.28445123618327 -0.485567 -20.9777 1 15 11 0.85 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 34.1 Open pose
1904 5.386724564724466 -0.454486 -19.1048 1 14 10 0.77 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 24.5 Open pose
1917 5.776777430190769 -0.43221 -16.9073 1 17 11 0.85 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; high strain Δ 27.9 Open pose
1894 5.905269887218463 -0.47981 -17.1571 0 16 12 0.92 - - - - no geometry warning; 19 clashes; 4 protein contact clashes; high strain Δ 32.6 Open pose
1925 5.918976779992704 -0.38297 -12.3825 1 14 11 0.85 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 36.9 Open pose
1920 6.367778578249396 -0.528326 -21.1039 1 16 12 0.92 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 31.8 Open pose
1923 6.389242776941477 -0.748015 -25.51 5 18 9 0.69 - - - - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 34.7 Open pose
1929 6.427277944718368 -0.569813 -21.5971 0 17 10 0.77 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 42.4 Open pose
1926 6.494824706278067 -0.559686 -20.2086 2 15 10 0.77 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 40.5 Open pose
1912 6.609288745280869 -0.535476 -24.0213 3 15 12 0.92 - - - - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 25.7 Open pose
1901 7.070513896433873 -0.423158 -15.9658 1 15 11 0.85 - - - - no geometry warning; 18 clashes; 4 protein contact clashes; high strain Δ 52.1 Open pose
1898 7.163457042805445 -0.456492 -17.5108 1 16 8 0.62 - - - - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 24.4 Open pose
1913 7.749226254703082 -0.623977 -21.6985 3 16 10 0.77 - - - - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 34.1 Open pose
1905 55.114211794937496 -0.453367 -16.4553 3 15 9 0.69 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
1919 55.40889134155195 -0.605856 -20.8063 1 18 12 0.92 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1928 55.42329728015292 -0.500024 -17.8765 3 16 12 0.92 - - - - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1930 55.797337771571506 -0.505418 -16.5027 1 15 12 0.92 - - - - no geometry warning; 20 clashes; 7 protein contact clashes Open pose
1924 55.880485577056014 -0.546832 -16.7083 1 14 10 0.77 - - - - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
1916 56.42058716887958 -0.533185 -19.7679 2 16 9 0.69 - - - - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
1908 56.67841034018181 -0.589932 -20.3055 1 16 9 0.69 - - - - no geometry warning; 19 clashes; 11 protein contact clashes Open pose
1914 56.736043945180576 -0.611717 -26.2155 5 17 11 0.85 - - - - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
1921 57.07280707086311 -0.652523 -20.1282 3 19 10 0.77 - - - - no geometry warning; 20 clashes; 12 protein contact clashes Open pose
1892 55.92797279768188 -0.416842 -15.5064 2 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1909 56.480975224066455 -0.546859 -21.1306 2 15 9 0.69 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1903 56.546590273881726 -0.600341 -21.3274 2 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1906 56.82258600364868 -0.471503 -17.2477 2 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1895 56.823504531116626 -0.628947 -24.1133 2 17 12 0.92 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1910 57.031192143077234 -0.524257 -18.6861 2 15 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1897 57.71246609550433 -0.433638 -17.0906 1 14 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1918 58.07519006817581 -0.52582 -17.2425 2 17 11 0.85 - - - - yes excluded; geometry warning; 21 clashes; 1 protein clash Open pose
1927 58.20834379664658 -0.704445 -24.5733 2 17 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
1911 58.31784915574441 -0.682458 -26.2549 3 14 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1899 58.33499413196762 -0.516689 -18.9882 1 17 12 0.92 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1931 58.37476598551291 -0.665204 -19.4544 2 16 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1902 58.77101680478539 -0.518111 -18.9093 2 15 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1922 58.83826177739803 -0.442109 -16.5458 1 15 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
1893 58.89026231887523 -0.413302 -13.3628 2 12 6 0.46 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
1907 58.96597074881117 -0.556816 -19.669 2 16 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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