FAIRMol

Z223755400

ID 1915

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (10)
2D structure

SMILES: NC(=O)[C@@H](/N=C(\O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1

Formula: C24H19N3O2 | MW: 381.43500000000006

LogP: 4.4330000000000025 | TPSA: 88.57000000000001

HBA/HBD: 3/2 | RotB: 5

InChIKey: NQLVJBCUNXDTMF-QFIPXVFZSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Amide Clear highlight

Bio motif

H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×2 Gatekeeper aromatic ×3 Metal chelator ×2

Functional group

Carbonyl Amide Primary amine Imine

Ring system

Benzene ×3 Pyridine Quinoline
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.729252-
DOCK_BASE_INTER_RANK-0.768236-
DOCK_BASE_INTER_RANK-0.653895-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.912771-
DOCK_FINAL_RANK5.939866-
DOCK_FINAL_RANK4.318125-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET791-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640588-
DOCK_MAX_CLASH_OVERLAP0.638863-
DOCK_MAX_CLASH_OVERLAP0.638804-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.185048-
DOCK_PRE_RANK5.216242-
DOCK_PRE_RANK4.119498-
DOCK_PRIMARY_POSE_ID17256-
DOCK_PRIMARY_POSE_ID38275-
DOCK_PRIMARY_POSE_ID49312-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:MET79;B:PHE56;B:PHE91;B:PRO88;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:GLY85;A:LEU73;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:SER86;A:SER87;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU466;A:GLU467;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDC(=NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCAFFOLDO=C(NCc1ccccc1)c1cc(-c2ccccc2)nc2ccccc12-
DOCK_SCORE-20.782000-
DOCK_SCORE-22.783600-
DOCK_SCORE-21.402900-
DOCK_SCORE_INTER-21.148300-
DOCK_SCORE_INTER-22.278800-
DOCK_SCORE_INTER-18.963000-
DOCK_SCORE_INTER_KCAL-5.051187-
DOCK_SCORE_INTER_KCAL-5.321202-
DOCK_SCORE_INTER_KCAL-4.529237-
DOCK_SCORE_INTER_NORM-0.729252-
DOCK_SCORE_INTER_NORM-0.768236-
DOCK_SCORE_INTER_NORM-0.653895-
DOCK_SCORE_INTRA0.366289-
DOCK_SCORE_INTRA-0.504736-
DOCK_SCORE_INTRA-2.439950-
DOCK_SCORE_INTRA_KCAL0.087487-
DOCK_SCORE_INTRA_KCAL-0.120554-
DOCK_SCORE_INTRA_KCAL-0.582772-
DOCK_SCORE_INTRA_NORM0.012631-
DOCK_SCORE_INTRA_NORM-0.017405-
DOCK_SCORE_INTRA_NORM-0.084136-
DOCK_SCORE_KCAL-4.963698-
DOCK_SCORE_KCAL-5.441772-
DOCK_SCORE_KCAL-5.111997-
DOCK_SCORE_NORM-0.716622-
DOCK_SCORE_NORM-0.785640-
DOCK_SCORE_NORM-0.738031-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_FORMULAC24H19N3O2-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBA3.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_HEAVY_ATOMS29.000000-
DOCK_SOURCE_LOGP4.433000-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_LOGP3.858200-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_MW381.435000-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_NAMEZ223755400-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA88.570000-
DOCK_SOURCE_TPSA85.080000-
DOCK_SOURCE_TPSA85.080000-
DOCK_STRAIN_DELTA24.128712-
DOCK_STRAIN_DELTA24.060401-
DOCK_STRAIN_DELTA15.310453-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT09-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS381.147726848Da
FORMULAC24H19N3O2-
HBA3-
HBD2-
LOGP4.4330000000000025-
MOL_WEIGHT381.43500000000006g/mol
QED_SCORE0.3957640870978127-
ROTATABLE_BONDS5-
TPSA88.57000000000001A^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
T20 T20 dockmulti_91311c650f2e_T20 4
native pose available
 4.318125473059911 -21.4029 8 1.00 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 4
native pose available
 4.912770728785957 -20.782 15 0.71 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 5.9398661801059225 -22.7836 10 0.83 - Best pose
T20 — T20 4 poses · report dockmulti_91311c650f2e_T20
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
2347 4.318125473059911 -0.653895 -21.4029 4 14 8 1.00 0.50 1.00 1.00 - no geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 15.3 Open pose
2346 4.550501397286862 -0.637167 -19.3225 5 12 8 1.00 1.00 1.00 1.00 - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 12.7 Open pose
2349 5.817731898944706 -0.626929 -21.6924 4 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 19 clashes; 6 protein contact clashes; high strain Δ 22.8 Open pose
2348 7.435038635610404 -0.712972 -23.1185 4 13 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 28.0 Open pose
T09 — T09 4 poses · report dockmulti_91311c650f2e_T09
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
2059 4.912770728785957 -0.729252 -20.782 0 19 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 24.1 Open pose
2056 4.917436284750773 -0.90923 -27.2372 4 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 8 protein contact clashes; moderate strain Δ 14.3 Open pose
2058 5.367367948339132 -0.886856 -28.561 4 19 16 0.76 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 26.6 Open pose
2057 5.695191452444549 -0.800251 -23.8344 2 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 25.2 Open pose
T16 — T16 2 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
3634 5.9398661801059225 -0.768236 -22.7836 6 11 10 0.83 - - - - no geometry warning; 17 clashes; 8 protein contact clashes; high strain Δ 24.1 Open pose
3633 7.585599560524302 -0.739988 -18.5878 6 15 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 20.0 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

Loading…

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.
Loading…

⚗ AI Structural Analysis

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.