FAIRMol

OSA_Lib_223

ID 3161

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (16)
2D structure

SMILES: CN1CC[NH+](CCC(=O)N[C@H]2C[C@@]3([NH+]4CCN(C)CC4)C[C@H](c4ccccc4)[C@@H]2[C@H](c2ccccc2)C3)CC1

Formula: C33H49N5O+2 | MW: 531.7890000000002

LogP: 0.642000000000007 | TPSA: 44.46

HBA/HBD: 3/3 | RotB: 7

InChIKey: ZYQJYYOVJZQCKZ-LNAXGRFASA-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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.442734-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT10.000000-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.430798-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.712328-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.944457-
DOCK_PRIMARY_POSE_ID43039-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(CC[NH+]1CCNCC1)NC1CC2([NH+]3CCNCC3)CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-18.510400-
DOCK_SCORE_INTER-17.266600-
DOCK_SCORE_INTER_KCAL-4.124058-
DOCK_SCORE_INTER_NORM-0.442734-
DOCK_SCORE_INTRA-1.243810-
DOCK_SCORE_INTRA_KCAL-0.297079-
DOCK_SCORE_INTRA_NORM-0.031893-
DOCK_SCORE_KCAL-4.421135-
DOCK_SCORE_NORM-0.474627-
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_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC33H49N5O+2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS39.000000-
DOCK_SOURCE_LOGP0.642000-
DOCK_SOURCE_MW531.789000-
DOCK_SOURCE_NAMEOSA_Lib_223-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA44.460000-
DOCK_STRAIN_DELTA36.772341-
DOCK_STRAIN_OK0-
DOCK_TARGETT18-
EXACT_MASS531.39261402818Da
FORMULAC33H49N5O+2-
HBA3-
HBD3-
LOGP0.642000000000007-
MOL_WEIGHT531.7890000000002g/mol
QED_SCORE0.49167675052941534-
ROTATABLE_BONDS7-
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
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 5.430797804680796 -18.5104 8 0.62 - Best pose
T18 — T18 16 poses · report dockmulti_91311c650f2e_T18
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
952 5.430797804680796 -0.442734 -18.5104 1 10 8 0.62 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 36.8 Open pose
962 5.975881575974962 -0.440746 -14.4213 1 15 10 0.77 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 32.4 Open pose
967 6.079827931249211 -0.337803 -13.1262 1 9 8 0.62 - - - - no geometry warning; 18 clashes; 5 protein contact clashes; high strain Δ 28.8 Open pose
954 6.855960222670269 -0.389066 -14.8907 1 9 9 0.69 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 54.9 Open pose
959 6.960888361560809 -0.430773 -16.0557 2 13 9 0.69 - - - - no geometry warning; 17 clashes; 3 protein contact clashes; high strain Δ 57.9 Open pose
961 8.007439902777943 -0.543724 -18.0771 3 13 8 0.62 - - - - no geometry warning; 18 clashes; 11 protein contact clashes; high strain Δ 35.5 Open pose
956 54.477353365031405 -0.41982 -13.7173 0 10 8 0.62 - - - - no geometry warning; 18 clashes; 4 protein contact clashes Open pose
953 54.958028263933166 -0.371408 -17.6035 2 8 6 0.46 - - - - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
957 55.16627564447917 -0.424501 -13.9093 2 15 8 0.62 - - - - no geometry warning; 18 clashes; 6 protein contact clashes Open pose
963 55.83667643171753 -0.445732 -16.9367 2 13 11 0.85 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
966 57.11337335746182 -0.467562 -13.0715 4 15 10 0.77 - - - - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
960 57.57884312583765 -0.5053 -18.8783 2 15 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
958 58.0605753764378 -0.402903 -15.3306 2 16 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
965 58.699794372757054 -0.409969 -17.0966 4 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
964 58.74054863140039 -0.426112 -18.0147 3 13 8 0.62 - - - - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
955 59.26671572296172 -0.532635 -18.5534 2 17 11 0.85 - - - - yes excluded; geometry warning; 17 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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