FAIRMol

OSA_Lib_20

ID 2737

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (24)
2D structure

SMILES: C[NH+]1CCN(CCC(=O)N[C@@H]2C[C@]3([NH+](C)C)C[C@H](c4ccccc4)[C@H]2[C@H](c2ccccc2)C3)CC1

Formula: C30H44N4O+2 | MW: 476.7090000000002

LogP: 0.9562000000000055 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 7

InChIKey: LXESGNWTRDSHAI-XCJPRDNLSA-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 H-bond acceptor O H-bond donor ×3 Gatekeeper aromatic ×2 Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Secondary amine Tertiary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.498815-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK5.873302-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.719301-
DOCK_POSE_COUNT24-
DOCK_PRE_RANK4.291033-
DOCK_PRIMARY_POSE_ID31710-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ASN208;B:ASN245;B:GLY214;B:GLY246;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:SER86;B:TYR210;B:VAL88-
DOCK_SCAFFOLDO=C(CCN1CC[NH2+]CC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.483800-
DOCK_SCORE_INTER-17.458500-
DOCK_SCORE_INTER_KCAL-4.169893-
DOCK_SCORE_INTER_NORM-0.498815-
DOCK_SCORE_INTRA-1.025240-
DOCK_SCORE_INTRA_KCAL-0.244874-
DOCK_SCORE_INTRA_NORM-0.029293-
DOCK_SCORE_KCAL-4.414782-
DOCK_SCORE_NORM-0.528107-
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_FORMULAC30H44N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS35.000000-
DOCK_SOURCE_LOGP0.956200-
DOCK_SOURCE_MW476.709000-
DOCK_SOURCE_NAMEOSA_Lib_20-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA38.371161-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS476.35041486818Da
FORMULAC30H44N4O+2-
HBA2-
HBD3-
LOGP0.9562000000000055-
MOL_WEIGHT476.7090000000002g/mol
QED_SCORE0.5572804101621034-
ROTATABLE_BONDS7-
TPSA41.22A^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 24
native pose available
 5.704510589578552 -21.7469 9 0.69 - Best pose
T15 — T15 24 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
874 5.704510589578552 -0.705396 -21.7469 2 14 9 0.69 - - - - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 24.4 Open pose
868 5.873302364697827 -0.498815 -18.4838 3 16 9 0.69 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 38.4 Open pose
867 5.983570572454127 -0.540882 -19.9613 3 16 10 0.77 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 38.4 Open pose
861 6.174376977685335 -0.452066 -15.9989 1 15 11 0.85 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 39.8 Open pose
884 6.348670165684891 -0.490875 -16.5488 1 16 11 0.85 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 31.1 Open pose
879 6.363035839536798 -0.609859 -21.4444 0 17 10 0.77 - - - - no geometry warning; 15 clashes; 9 protein contact clashes; high strain Δ 30.1 Open pose
876 6.820231675981682 -0.57149 -14.2987 1 16 10 0.77 - - - - no geometry warning; 17 clashes; 10 protein contact clashes; high strain Δ 26.8 Open pose
878 7.098168239016221 -0.429966 -14.7551 1 13 10 0.77 - - - - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 41.6 Open pose
869 7.539780209588468 -0.430784 -13.065 2 16 12 0.92 - - - - no geometry warning; 16 clashes; 9 protein contact clashes; high strain Δ 42.6 Open pose
862 54.52641376701066 -0.431288 -16.5837 2 16 10 0.77 - - - - no geometry warning; 13 clashes; 7 protein contact clashes Open pose
882 55.575057238593864 -0.566725 -20.0089 2 12 8 0.62 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
877 55.73106274812498 -0.475446 -13.6231 1 16 9 0.69 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
873 56.56830037556873 -0.555956 -16.4372 1 14 10 0.77 - - - - no geometry warning; 17 clashes; 12 protein contact clashes Open pose
865 55.151484240928916 -0.696639 -29.4936 3 16 8 0.62 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
872 56.225480016795224 -0.687018 -20.892 1 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
870 56.31855616759406 -0.493876 -15.5762 2 14 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
864 56.533173894478374 -0.646401 -20.4607 1 17 11 0.85 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
871 56.82218271333024 -0.649887 -20.7043 4 15 9 0.69 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
863 56.95498619444836 -0.613718 -21.3248 4 14 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
883 57.075831726980276 -0.613056 -22.219 2 14 10 0.77 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
880 57.11509280005899 -0.679725 -21.5331 2 18 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
866 57.51161478778363 -0.58785 -21.2596 3 18 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
875 58.03735684836514 -0.507403 -16.645 2 16 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
881 59.174671705501694 -0.517971 -18.669 2 16 11 0.85 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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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⚗ AI Structural Analysis

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