FAIRMol

OSA_Lib_316

ID 2558

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

SMILES: CN(Cc1ccc(C[NH3+])cc1)[C@]12CNC[C@H]([C@H](c3ccccc3)C1)[C@H](c1ccccc1)C2

Formula: C29H36N3+ | MW: 426.62800000000016

LogP: 4.179900000000003 | TPSA: 42.91

HBA/HBD: 2/2 | RotB: 6

InChIKey: KSVUPHFVPCNRTK-DZUOILHNSA-O

Recognized patterns

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

Bio motif

H-bond acceptor N ×2 H-bond donor ×2 Gatekeeper aromatic ×3 Ionizable base β-Turn mimetic P-gp efflux flag

Functional group

Secondary amine Tertiary amine

Ring system

Benzene ×3 Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.685120-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENT_ID13-
DOCK_FINAL_RANK3.345588-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.612882-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.978219-
DOCK_PRIMARY_POSE_ID33373-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASN91;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88-
DOCK_SCAFFOLDc1ccc(CNC23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.954200-
DOCK_SCORE_INTER-21.923800-
DOCK_SCORE_INTER_KCAL-5.236412-
DOCK_SCORE_INTER_NORM-0.685120-
DOCK_SCORE_INTRA-0.030337-
DOCK_SCORE_INTRA_KCAL-0.007246-
DOCK_SCORE_INTRA_NORM-0.000948-
DOCK_SCORE_KCAL-5.243673-
DOCK_SCORE_NORM-0.686068-
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_FORMULAC29H36N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP4.179900-
DOCK_SOURCE_MW426.628000-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA42.910000-
DOCK_STRAIN_DELTA18.122823-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
EXACT_MASS426.29037457209Da
FORMULAC29H36N3+-
HBA2-
HBD2-
LOGP4.179900000000003-
MOL_WEIGHT426.62800000000016g/mol
QED_SCORE0.6209695254885178-
ROTATABLE_BONDS6-
TPSA42.91A^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 16
native pose available
 3.3455882777792296 -21.9542 10 0.77 - Best pose
T15 — T15 16 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
2531 3.3455882777792296 -0.68512 -21.9542 2 17 10 0.77 - - - - no geometry warning; 14 clashes; 2 protein contact clashes; moderate strain Δ 18.1 Open pose
2525 3.7837298657272864 -0.708374 -23.5266 2 17 9 0.69 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 18.0 Open pose
2519 4.490878101679384 -0.738344 -23.0811 2 14 9 0.69 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 20.8 Open pose
2520 4.679851675292344 -0.75002 -21.008 2 17 10 0.77 - - - - no geometry warning; 14 clashes; 7 protein contact clashes; moderate strain Δ 18.3 Open pose
2522 4.75342485249056 -0.729297 -20.854 2 12 8 0.62 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 17.8 Open pose
2516 6.682147818786946 -0.639466 -16.7847 2 18 10 0.77 - - - - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 20.9 Open pose
2524 55.13630114583394 -0.695734 -19.5805 1 17 10 0.77 - - - - no geometry warning; 16 clashes; 8 protein contact clashes Open pose
2526 55.52561458909855 -0.761017 -24.0127 1 18 11 0.85 - - - - no geometry warning; 12 clashes; 13 protein contact clashes Open pose
2530 5.433780765991773 -0.73108 -22.3748 4 16 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 16.4 Open pose
2528 6.454425145219142 -0.716554 -21.6279 2 15 8 0.62 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 20.9 Open pose
2517 6.50460665376784 -0.637425 -19.3652 5 14 10 0.77 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 19.2 Open pose
2523 55.96224442562543 -0.688552 -19.9324 3 18 12 0.92 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
2527 56.19632040547215 -0.798353 -24.716 3 18 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2529 56.592515974542906 -0.634974 -19.1691 2 16 10 0.77 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
2518 56.69422690027837 -0.731409 -22.3644 3 16 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2521 57.154377139458006 -0.761778 -20.7196 3 16 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash 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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