FAIRMol

ulfkktlib_3015

ID 2064

DB SELECTIONThis detail page is pinned to the current database context.
Back to results Open docking pose (3)
2D structure

SMILES: C[C@@H](O)N(N)c1nn2c(-c3ccccc3)nnc2c2c1N=NC2(C)C

Formula: C16H18N8O | MW: 338.3750000000001

LogP: 2.1420999999999997 | TPSA: 117.28999999999999

HBA/HBD: 8/2 | RotB: 3

InChIKey: XNGQIVZFOQADKB-SECBINFHSA-N

Recognized patterns

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

Bio motif

H-bond acceptor N ×7 H-bond donor ×2 Gatekeeper aromatic Ionizable base

Functional group

Alcohol Azo

Ring system

Benzene Pyridazine

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.136580-
DOCK_BASE_INTER_RANK-1.000780-
DOCK_BASE_INTER_RANK-0.817207-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT6.000000-
DOCK_EXPERIMENTT05-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID20-
DOCK_FINAL_RANK1.578686-
DOCK_FINAL_RANK3.704288-
DOCK_FINAL_RANK4.022064-
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:ALA2831-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG501-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASP1811-
DOCK_IFP::A:ASP3851-
DOCK_IFP::A:ASP441-
DOCK_IFP::A:ASP471-
DOCK_IFP::A:GLU3841-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2251-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE2841-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:SER2821-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL2301-
DOCK_IFP::D:ARG2871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.611332-
DOCK_MAX_CLASH_OVERLAP0.611422-
DOCK_MAX_CLASH_OVERLAP0.611416-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_POSE_COUNT1-
DOCK_PRE_RANK1.527927-
DOCK_PRE_RANK3.666886-
DOCK_PRE_RANK3.988653-
DOCK_PRIMARY_POSE_ID2911-
DOCK_PRIMARY_POSE_ID9027-
DOCK_PRIMARY_POSE_ID13125-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDselection_import_t05-
DOCK_REPORT_IDselection_import_t14-
DOCK_REPORT_IDselection_import_t20-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP181;A:GLY225;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA283;A:ARG22;A:ARG50;A:ASN20;A:ASP385;A:ASP44;A:ASP47;A:GLU384;A:LEU25;A:LEU382;A:PHE284;A:SER282;A:THR21;A:THR285-
DOCK_RESIDUE_CONTACTSA:ASN402;A:GLU467;A:LEU399;A:PHE396;A:PRO398;A:THR397-
DOCK_SCAFFOLDc1ccc(-c2nnc3c4c(cnn23)N=NC4)cc1-
DOCK_SCAFFOLDc1ccc(-c2nnc3c4c(cnn23)N=NC4)cc1-
DOCK_SCAFFOLDc1ccc(-c2nnc3c4c(cnn23)N=NC4)cc1-
DOCK_SCORE-30.012100-
DOCK_SCORE-25.349600-
DOCK_SCORE-24.691100-
DOCK_SCORE_INTER-28.414500-
DOCK_SCORE_INTER-25.019600-
DOCK_SCORE_INTER-20.430200-
DOCK_SCORE_INTER_KCAL-6.786690-
DOCK_SCORE_INTER_KCAL-5.975831-
DOCK_SCORE_INTER_KCAL-4.879672-
DOCK_SCORE_INTER_NORM-1.136580-
DOCK_SCORE_INTER_NORM-1.000780-
DOCK_SCORE_INTER_NORM-0.817207-
DOCK_SCORE_INTRA-1.597620-
DOCK_SCORE_INTRA-0.335265-
DOCK_SCORE_INTRA-4.260890-
DOCK_SCORE_INTRA_KCAL-0.381585-
DOCK_SCORE_INTRA_KCAL-0.080077-
DOCK_SCORE_INTRA_KCAL-1.017697-
DOCK_SCORE_INTRA_NORM-0.063905-
DOCK_SCORE_INTRA_NORM-0.013411-
DOCK_SCORE_INTRA_NORM-0.170435-
DOCK_SCORE_KCAL-7.168270-
DOCK_SCORE_KCAL-6.054651-
DOCK_SCORE_KCAL-5.897370-
DOCK_SCORE_NORM-1.200490-
DOCK_SCORE_NORM-1.013990-
DOCK_SCORE_NORM-0.987643-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.005250-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000210-
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_FILET05_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET14_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FILET20_top5_kcal_zscore_compound_names.sdf-
DOCK_SOURCE_FORMULAC16H18N8O-
DOCK_SOURCE_FORMULAC16H18N8O-
DOCK_SOURCE_FORMULAC16H18N8O-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP2.142100-
DOCK_SOURCE_LOGP2.142100-
DOCK_SOURCE_LOGP2.142100-
DOCK_SOURCE_MW338.375000-
DOCK_SOURCE_MW338.375000-
DOCK_SOURCE_MW338.375000-
DOCK_SOURCE_NAMEulfkktlib_3015-
DOCK_SOURCE_NAMEulfkktlib_3015-
DOCK_SOURCE_NAMEulfkktlib_3015-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_RINGS4.000000-
DOCK_SOURCE_TPSA117.290000-
DOCK_SOURCE_TPSA117.290000-
DOCK_SOURCE_TPSA117.290000-
DOCK_STRAIN_DELTA35.145001-
DOCK_STRAIN_DELTA28.111195-
DOCK_STRAIN_DELTA25.731377-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_TARGETT05-
DOCK_TARGETT14-
DOCK_TARGETT20-
EXACT_MASS338.16035719600006Da
FORMULAC16H18N8O-
HBA8-
HBD2-
LOGP2.1420999999999997-
MOL_WEIGHT338.3750000000001g/mol
QED_SCORE0.42907911567941964-
ROTATABLE_BONDS3-
TPSA117.28999999999999A^2

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
T05 T05 selection_import_t05 1
native pose available
 1.578686044367408 -30.0121 12 0.71 - Best pose
T14 T14 selection_import_t14 1
native pose available
 3.7042876154287123 -25.3496 6 0.40 - Best pose
T20 T20 selection_import_t20 1
native pose available
 4.022063929996648 -24.6911 6 0.75 - Best pose
T05 — T05 1 poses · report selection_import_t05
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
201 1.578686044367408 -1.13658 -30.0121 6 13 12 0.71 0.14 0.17 0.40 - no geometry warning; 7 clashes; 1 protein clash; 1 severe cofactor-context clash; high strain Δ 35.1 Open pose
T14 — T14 1 poses · report selection_import_t14
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
219 3.7042876154287123 -1.00078 -25.3496 11 14 6 0.40 0.17 0.20 0.40 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 28.1 Open pose
T20 — T20 1 poses · report selection_import_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
246 4.022063929996648 -0.817207 -24.6911 7 6 6 0.75 0.00 0.00 0.00 - no geometry warning; 7 clashes; 3 protein clashes; moderate strain Δ 25.7 Open pose
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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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