FAIRMol

OSA_Lib_89

ID 2946

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (32)
2D structure

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

Formula: C29H42N4O+2 | MW: 462.6820000000001

LogP: 0.5661000000000047 | TPSA: 41.22

HBA/HBD: 2/3 | RotB: 6

InChIKey: JMAOZDWVBBGYDL-OOQVWVMQSA-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
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.574529-
DOCK_BASE_INTER_RANK-0.415252-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT9.000000-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK5.140310-
DOCK_FINAL_RANK4.615790-
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:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR691-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.718981-
DOCK_MAX_CLASH_OVERLAP0.718939-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK4.356833-
DOCK_PRE_RANK3.757932-
DOCK_PRIMARY_POSE_ID35938-
DOCK_PRIMARY_POSE_ID42924-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER86;A:TYR69;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU18;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCAFFOLDO=C(C[NH+]1CCNCC1)NC1CC2CC(c3ccccc3)C1C(c1ccccc1)C2-
DOCK_SCORE-21.682000-
DOCK_SCORE-17.658600-
DOCK_SCORE_INTER-19.534000-
DOCK_SCORE_INTER-14.118600-
DOCK_SCORE_INTER_KCAL-4.665618-
DOCK_SCORE_INTER_KCAL-3.372171-
DOCK_SCORE_INTER_NORM-0.574529-
DOCK_SCORE_INTER_NORM-0.415252-
DOCK_SCORE_INTRA-2.148040-
DOCK_SCORE_INTRA-3.539970-
DOCK_SCORE_INTRA_KCAL-0.513051-
DOCK_SCORE_INTRA_KCAL-0.845508-
DOCK_SCORE_INTRA_NORM-0.063178-
DOCK_SCORE_INTRA_NORM-0.104117-
DOCK_SCORE_KCAL-5.178659-
DOCK_SCORE_KCAL-4.217686-
DOCK_SCORE_NORM-0.637707-
DOCK_SCORE_NORM-0.519369-
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_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC29H42N4O+2-
DOCK_SOURCE_FORMULAC29H42N4O+2-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBA2.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_HEAVY_ATOMS34.000000-
DOCK_SOURCE_LOGP0.566100-
DOCK_SOURCE_LOGP0.566100-
DOCK_SOURCE_MW462.682000-
DOCK_SOURCE_MW462.682000-
DOCK_SOURCE_NAMEOSA_Lib_89-
DOCK_SOURCE_NAMEOSA_Lib_89-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA41.220000-
DOCK_SOURCE_TPSA41.220000-
DOCK_STRAIN_DELTA25.057947-
DOCK_STRAIN_DELTA26.297631-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT16-
DOCK_TARGETT18-
EXACT_MASS462.33476480418Da
FORMULAC29H42N4O+2-
HBA2-
HBD3-
LOGP0.5661000000000047-
MOL_WEIGHT462.6820000000001g/mol
QED_SCORE0.5875788527062326-
ROTATABLE_BONDS6-
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
T18 T18 dockmulti_91311c650f2e_T18 16
native pose available
 4.615790281117439 -17.6586 7 0.54 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 5.140309691714033 -21.682 11 0.92 - 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
837 4.615790281117439 -0.415252 -17.6586 1 9 7 0.54 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 26.3 Open pose
839 5.214651146059504 -0.518624 -21.7302 1 11 10 0.77 - - - - no geometry warning; 14 clashes; 3 protein contact clashes; high strain Δ 38.0 Open pose
846 6.134269883217042 -0.42424 -13.9164 3 13 8 0.62 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 27.5 Open pose
842 6.288509904472985 -0.534255 -17.4888 4 7 7 0.54 - - - - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 57.6 Open pose
844 7.181419472902865 -0.493191 -17.8795 4 13 7 0.54 - - - - no geometry warning; 13 clashes; 11 protein contact clashes; high strain Δ 35.6 Open pose
838 54.03958047890643 -0.361171 -13.4365 3 10 10 0.77 - - - - no geometry warning; 17 clashes; 2 protein contact clashes Open pose
840 54.495263385286584 -0.545889 -16.8657 2 11 9 0.69 - - - - no geometry warning; 14 clashes; 6 protein contact clashes Open pose
845 7.928180808975573 -0.48509 -15.4477 4 13 7 0.54 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 38.1 Open pose
841 56.08082292108786 -0.463609 -15.8318 3 10 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
836 56.250928494523336 -0.461296 -12.6125 1 10 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
843 56.83124343942971 -0.596617 -20.3445 3 13 8 0.62 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
848 57.047445308001166 -0.581657 -19.884 4 12 7 0.54 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
850 57.31562635153384 -0.529084 -14.469 4 12 7 0.54 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
847 58.11665453376179 -0.471602 -19.3863 4 12 7 0.54 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
849 58.26065533516364 -0.543448 -18.0205 5 13 7 0.54 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
851 59.642740451687644 -0.659839 -21.2634 4 13 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 2 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
1297 5.140309691714033 -0.574529 -21.682 2 15 11 0.92 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 25.1 Open pose
1299 5.261837979610563 -0.568671 -22.2041 1 14 7 0.58 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 24.7 Open pose
1304 5.734519776718745 -0.625489 -21.657 1 14 10 0.83 - - - - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 28.6 Open pose
1311 6.017753281096418 -0.502611 -17.2812 4 12 7 0.58 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 47.0 Open pose
1309 6.10656760132722 -0.616657 -20.6818 2 13 7 0.58 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 39.3 Open pose
1310 55.66950693677042 -0.693535 -19.6707 2 15 8 0.67 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
1300 6.7032239314157245 -0.558102 -16.7459 3 15 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 27.1 Open pose
1296 55.881062319036644 -0.578436 -19.7787 1 15 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1306 56.089821290324196 -0.684751 -22.4354 3 16 7 0.58 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1308 56.70688106330191 -0.548648 -20.1367 3 17 10 0.83 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1298 56.81974542722561 -0.677437 -23.5307 3 17 7 0.58 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1303 56.98333661613125 -0.489536 -15.5859 3 10 4 0.33 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1307 57.30510912070127 -0.599221 -21.5574 1 17 9 0.75 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
1301 57.903180899413016 -0.593763 -19.9394 3 16 8 0.67 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1302 58.06242084712862 -0.611043 -21.1718 3 11 6 0.50 - - - - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1305 58.51257970382707 -0.632857 -19.6039 2 16 8 0.67 - - - - yes excluded; geometry warning; 13 clashes; 3 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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