FAIRMol

OSA_Lib_301

ID 1613

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

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

Formula: C28H34N3+ | MW: 412.6010000000001

LogP: 3.603100000000002 | TPSA: 42.489999999999995

HBA/HBD: 2/3 | RotB: 5

InChIKey: DZUYHIBUHDXHBA-TXCFPAKKSA-O

Recognized patterns

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

Bio motif

H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base ×2

Functional group

Primary amine Secondary amine

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.702060-
DOCK_BASE_INTER_RANK-0.716404-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_EXPERIMENTT08-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID6-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK3.889786-
DOCK_FINAL_RANK4.215325-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA2121-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS1141-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR981-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.617025-
DOCK_MAX_CLASH_OVERLAP0.617079-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK3.708947-
DOCK_PRE_RANK3.882205-
DOCK_PRIMARY_POSE_ID13495-
DOCK_PRIMARY_POSE_ID37138-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T08-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA212;A:ARG14;A:LEU208;A:LEU209;A:LYS114;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:TYR98-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:GLY214;A:GLY215;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-22.814300-
DOCK_SCORE-20.096000-
DOCK_SCORE_INTER-21.763900-
DOCK_SCORE_INTER-22.208500-
DOCK_SCORE_INTER_KCAL-5.198220-
DOCK_SCORE_INTER_KCAL-5.304411-
DOCK_SCORE_INTER_NORM-0.702060-
DOCK_SCORE_INTER_NORM-0.716404-
DOCK_SCORE_INTRA-1.050440-
DOCK_SCORE_INTRA2.112540-
DOCK_SCORE_INTRA_KCAL-0.250893-
DOCK_SCORE_INTRA_KCAL0.504572-
DOCK_SCORE_INTRA_NORM-0.033885-
DOCK_SCORE_INTRA_NORM0.068146-
DOCK_SCORE_KCAL-5.449104-
DOCK_SCORE_KCAL-4.799849-
DOCK_SCORE_NORM-0.735946-
DOCK_SCORE_NORM-0.648257-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T08_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_FORMULAC28H34N3+-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_HEAVY_ATOMS31.000000-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_LOGP3.603100-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_MW412.601000-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_NAMEOSA_Lib_301-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA42.490000-
DOCK_SOURCE_TPSA42.490000-
DOCK_STRAIN_DELTA15.013984-
DOCK_STRAIN_DELTA17.552001-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT08-
DOCK_TARGETT16-
EXACT_MASS412.27472450808995Da
FORMULAC28H34N3+-
HBA2-
HBD3-
LOGP3.603100000000002-
MOL_WEIGHT412.6010000000001g/mol
QED_SCORE0.5607205705393374-
ROTATABLE_BONDS5-
TPSA42.489999999999995A^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
T08 T08 dockmulti_91311c650f2e_T08 12
native pose available
 3.8897859429743247 -22.8143 10 0.53 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 4.21532470949885 -20.096 11 0.92 - Best pose
T08 — T08 12 poses · report dockmulti_91311c650f2e_T08
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
642 3.8897859429743247 -0.70206 -22.8143 2 12 10 0.53 0.17 0.20 0.20 - no geometry warning; 12 clashes; 6 protein contact clashes; moderate strain Δ 15.0 Open pose
647 7.1874759485559085 -0.719183 -21.2854 3 15 13 0.68 0.17 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 15.2 Open pose
638 7.582175414264516 -0.95989 -29.1057 1 17 12 0.63 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 15.2 Open pose
643 7.841446822318458 -1.04159 -29.086 1 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; moderate strain Δ 16.5 Open pose
645 7.977851500616752 -0.971913 -29.9416 0 18 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes; moderate strain Δ 13.7 Open pose
648 8.447835441660777 -0.983282 -28.4981 3 20 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 2 protein clashes; moderate strain Δ 14.4 Open pose
637 57.746312913748255 -0.960609 -24.5017 1 20 15 0.79 0.00 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
639 58.23778282054868 -0.939654 -27.3753 1 18 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
641 58.970783515155986 -0.635712 -19.5418 4 15 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
640 61.527006946014 -0.996376 -22.3609 3 19 15 0.79 0.00 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
644 61.867830440497535 -0.8794 -26.5779 3 19 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 5 protein clashes Open pose
646 63.110376741157374 -0.949705 -21.7273 3 19 15 0.79 0.00 0.40 0.40 - yes excluded; geometry warning; 18 clashes; 5 protein clashes Open pose
T16 — T16 16 poses · report dockmulti_91311c650f2e_T16
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
2497 4.21532470949885 -0.716404 -20.096 3 16 11 0.92 - - - - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 17.6 Open pose
2493 4.9206212246164025 -0.640665 -19.7998 3 13 6 0.50 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; moderate strain Δ 16.1 Open pose
2496 5.208211107859108 -0.677599 -21.175 4 16 7 0.58 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 15.6 Open pose
2501 5.2739426036361285 -0.611922 -17.7832 2 13 6 0.50 - - - - no geometry warning; 14 clashes; 9 protein contact clashes; moderate strain Δ 15.5 Open pose
2491 5.8190029691846235 -0.725795 -21.5256 2 13 5 0.42 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; moderate strain Δ 16.2 Open pose
2502 6.506554598295468 -0.647729 -20.6667 2 14 9 0.75 - - - - no geometry warning; 15 clashes; 13 protein contact clashes; moderate strain Δ 14.4 Open pose
2492 55.05608069016595 -0.612794 -19.2409 2 12 4 0.33 - - - - no geometry warning; 14 clashes; 9 protein contact clashes Open pose
2495 55.79102811686668 -0.617054 -15.0529 7 11 8 0.67 - - - - no geometry warning; 15 clashes; 11 protein contact clashes Open pose
2500 5.012169448831498 -0.704328 -21.5334 1 15 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 14.9 Open pose
2490 6.765135918693883 -0.755268 -22.5184 2 16 9 0.75 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; moderate strain Δ 19.3 Open pose
2489 7.747508119732405 -0.836428 -24.5932 4 15 7 0.58 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 25.2 Open pose
2499 55.88477099285925 -0.667512 -20.8023 2 15 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
2503 56.05938764386232 -0.786858 -23.8628 5 15 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
2494 56.69382338075711 -0.657024 -19.9068 3 15 9 0.75 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2488 57.346879209847806 -0.791156 -23.401 4 15 7 0.58 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
2498 58.151540371003534 -0.672947 -16.4679 4 16 7 0.58 - - - - yes excluded; geometry warning; 16 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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⚗ AI Structural Analysis

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